Product Name

  • Name

    (1-METHYL-1H-IMIDAZOL-4-YL)-ACETIC ACID

  • EINECS
  • CAS No. 2625-49-2
  • Density 1.27 g/cm3
  • Solubility
  • Melting Point 187-189 °C
  • Formula C6H8N2O2
  • Boiling Point 384.4 °C at 760mmHg
  • Molecular Weight 140.142
  • Flash Point 186.3 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 2625-49-2 ((1-METHYL-1H-IMIDAZOL-4-YL)-ACETIC ACID)
  • Hazard Symbols
  • Synonyms Imidazole-4-aceticacid, 1-methyl- (6CI,7CI,8CI);(1-Methyl-1H-imidazol-4-yl)acetic acid;(1-Methylimidazol-4-yl)acetic acid;1-Methylimidazole-4-acetic acid;1-Methylimidazoleacetic acid;N-Methylimidazole-4-acetic acid;N-Methylimidazoleacetic acid;NSC 66355;
  • PSA 55.12000
  • LogP 0.04720

Synthetic route

<1-methyl-imidazolyl-(4)>-acetic acid nitrile

<1-methyl-imidazolyl-(4)>-acetic acid nitrile

1-methyl-4-imidazoleacetic acid
2625-49-2

1-methyl-4-imidazoleacetic acid

Conditions
ConditionsYield
With sodium hydroxide
1-methyl-4-imidazoleacetic acid
2625-49-2

1-methyl-4-imidazoleacetic acid

2-Amino-5-(4-methyl-phenyl)-thiophene-3-carboxylic Acid Amide

2-Amino-5-(4-methyl-phenyl)-thiophene-3-carboxylic Acid Amide

C18H16N4OS

C18H16N4OS

Conditions
ConditionsYield
With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide; triethylamine In chloroform at 120℃; Microwave irradiation;92%
4-cyano-1H-imidazole-2-carboxylic acid (2-cyclohex-1-enyl-4-piperidin-4-yl-phenyl)-amide trifluoroacetic acid salt

4-cyano-1H-imidazole-2-carboxylic acid (2-cyclohex-1-enyl-4-piperidin-4-yl-phenyl)-amide trifluoroacetic acid salt

1-methyl-4-imidazoleacetic acid
2625-49-2

1-methyl-4-imidazoleacetic acid

4-cyano-1H-imidazole-2-carboxylic acid (2-cyclohex-1-enyl-4-{1-[2-(1-methyl-1H-imidazol-4-yl)acetyl]piperidin-4-yl}phenyl)amide trifluoroacetic acid salt

4-cyano-1H-imidazole-2-carboxylic acid (2-cyclohex-1-enyl-4-{1-[2-(1-methyl-1H-imidazol-4-yl)acetyl]piperidin-4-yl}phenyl)amide trifluoroacetic acid salt

Conditions
ConditionsYield
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 25℃; for 10h;66%
4-(2,4-dichloro-benzyloxy)-2-piperazin-1-yl-pyrimidine
871235-34-6

4-(2,4-dichloro-benzyloxy)-2-piperazin-1-yl-pyrimidine

1-methyl-4-imidazoleacetic acid
2625-49-2

1-methyl-4-imidazoleacetic acid

1-{4-[4-(2,4-dichloro-benzyloxy)-pyrimidin-2-yl]-piperazin-1-yl}-2-(1-methyl-1H-imidazol-4-yl)-ethanone

1-{4-[4-(2,4-dichloro-benzyloxy)-pyrimidin-2-yl]-piperazin-1-yl}-2-(1-methyl-1H-imidazol-4-yl)-ethanone

Conditions
ConditionsYield
With 1-hydroxy-7-aza-benzotriazole; diisopropyl-carbodiimide In dichloromethane; N,N-dimethyl-formamide
1-methyl-4-imidazoleacetic acid
2625-49-2

1-methyl-4-imidazoleacetic acid

oxalyl dichloride
79-37-8

oxalyl dichloride

(4-Ethynyl-2-phenylbenzoyl)methionine methyl ester

(4-Ethynyl-2-phenylbenzoyl)methionine methyl ester

{4-[4-(1-Methylimidazol-4-yl)-3-keto-1-butynyl]-2-phenylbenzoyl}-methionine methyl ester

{4-[4-(1-Methylimidazol-4-yl)-3-keto-1-butynyl]-2-phenylbenzoyl}-methionine methyl ester

Conditions
ConditionsYield
With triethylamine; copper(I) iodide In dichloromethane; N,N-dimethyl-formamide
With triethylamine; copper(I) iodide In dichioromethane; dichloromethane; N,N-dimethyl-formamide
1-methyl-4-imidazoleacetic acid
2625-49-2

1-methyl-4-imidazoleacetic acid

4-amino-3-benzoyl-benzonitrile
6918-93-0

4-amino-3-benzoyl-benzonitrile

C20H13ClN4
1024606-40-3

C20H13ClN4

Conditions
ConditionsYield
With trichlorophosphate at 105℃;
1-methyl-4-imidazoleacetic acid
2625-49-2

1-methyl-4-imidazoleacetic acid

(S)-2-amino-3-benzyloxy-N-(4-phenoxyphenyl)propanamide
1222196-35-1

(S)-2-amino-3-benzyloxy-N-(4-phenoxyphenyl)propanamide

(S)-3-(benzyloxy)-2-(2-(1-methyl-1H-imidazol-4-yl)-acetamido)-N-(4-phenoxyphenyl)propanamide
1221879-24-8

(S)-3-(benzyloxy)-2-(2-(1-methyl-1H-imidazol-4-yl)-acetamido)-N-(4-phenoxyphenyl)propanamide

Conditions
ConditionsYield
With N-ethyl-N,N-diisopropylamine; HATU In N,N-dimethyl-formamide at 20℃;
(2S,2'S)-tert-butyl 2,2'-N,N'-(4,4'-((E)-ethene-1,2-diyl)bis(4,1-phenylene))bis(azanediyl)bis(oxomethylene)dipyrrolidine-1-carboxylate

(2S,2'S)-tert-butyl 2,2'-N,N'-(4,4'-((E)-ethene-1,2-diyl)bis(4,1-phenylene))bis(azanediyl)bis(oxomethylene)dipyrrolidine-1-carboxylate

1-methyl-4-imidazoleacetic acid
2625-49-2

1-methyl-4-imidazoleacetic acid

C36H40N8O4

C36H40N8O4

Conditions
ConditionsYield
Stage #1: (2S,2'S)-tert-butyl 2,2'-N,N'-(4,4'-((E)-ethene-1,2-diyl)bis(4,1-phenylene))bis(azanediyl)bis(oxomethylene)dipyrrolidine-1-carboxylate With hydrogenchloride In 1,4-dioxane; methanol at 0 - 20℃;
Stage #2: 1-methyl-4-imidazoleacetic acid With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In tetrahydrofuran at 20℃;
Conditions
ConditionsYield
Stage #1: 1-methyl-4-imidazoleacetic acid; (±)-1,4-anhydroxylitol With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In dichloromethane; N,N-dimethyl-formamide at 20℃; for 4h; Inert atmosphere;
Stage #2: linoleic acid With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In dichloromethane; N,N-dimethyl-formamide at 20℃; for 16h; Inert atmosphere;

Methylimidazoleacetic acid Specification

The Methylimidazoleacetic acid is an organic compound with the formula C6H8N2O2. The IUPAC name of this chemical is 2-(1-methylimidazol-4-yl)acetic acid. With the CAS registry number 2625-49-2, it is also named as 1H-Imidazole-4-acetic acid, 1-methyl-. In addition, it is end product of histamine metabolism.

The other characteristics of Methylimidazoleacetic acid can be summarized as: (1)ACD/LogP: -0.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.3; (4)ACD/LogD (pH 7.4): -3.69; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2 ; (12)Index of Refraction: 1.573; (13)Molar Refractivity: 36.17 cm3; (14)Molar Volume: 109.6 cm3; (15)Polarizability: 14.33×10-24 cm3; (16)Surface Tension: 48.2 dyne/cm; (17)Enthalpy of Vaporization: 66.78 kJ/mol; (18)Vapour Pressure: 1.35E-06 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Exact Mass: 140.058578; (21)MonoIsotopic Mass: 140.058578; (22)Topological Polar Surface Area: 55.1; (23)Heavy Atom Count: 10; (24)Complexity: 138.

People can use the following data to convert to the molecule structure. 
1. SMILES:O=C(O)Cc1ncn(c1)C
2. InChI:InChI=1/C6H8N2O2/c1-8-3-5(7-4-8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10) 
3. InChIKey:ZHCKPJGJQOPTLB-UHFFFAOYAW
4. Std. InChI:InChI=1S/C6H8N2O2/c1-8-3-5(7-4-8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10)
5. Std. InChIKey:ZHCKPJGJQOPTLB-UHFFFAOYSA-N

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