Product Name

  • Name

    HYDROXYECTOINE

  • EINECS
  • CAS No. 165542-15-4
  • Density 1.56 g/cm3
  • Solubility
  • Melting Point
  • Formula C6H10N2O3
  • Boiling Point 465.2 °C at 760 mmHg
  • Molecular Weight 158.16
  • Flash Point 235.2 °C
  • Transport Information
  • Appearance
  • Safety 26-36
  • Risk Codes 36/37/38
  • Molecular Structure Molecular Structure of 165542-15-4 (HYDROXYECTOINE)
  • Hazard Symbols IrritantXi
  • Synonyms (4S,5S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid;(S,S)-b-Hydroxyectoine;Hydroxyectoin;
  • PSA 81.92000
  • LogP -1.41350

Synthetic route

(4S,5S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid
165542-15-4

(4S,5S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid

A

(2S,3S)-2,4-diamino-3-hydroxybutanoic acid

(2S,3S)-2,4-diamino-3-hydroxybutanoic acid

B

(2R,3S)-2,4-diamino-3-hydroxybutanoic acid

(2R,3S)-2,4-diamino-3-hydroxybutanoic acid

Conditions
ConditionsYield
Stage #1: (4S,5S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid With water; sodium hydroxide at 50℃; for 6h;
Stage #2: With hydrogenchloride In water at 5℃; pH=4;
Stage #3: With hydrogenchloride; water at 110℃; for 3h;		A n/a
B n/a
Stage #1: (4S,5S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid With sodium hydroxide In water at 50℃; for 1h;
Stage #2: With hydrogenchloride In water at 0 - 95℃; for 18h; pH=1; pH-value; Temperature; Overall yield = 20.8 g;		A n/a
B n/a
(4S,5S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid
165542-15-4

(4S,5S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid

Methacryloyl chloride
920-46-7

Methacryloyl chloride

ectoine methacrylate

ectoine methacrylate

Conditions
ConditionsYield
Stage #1: (4S,5S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid With trifluorormethanesulfonic acid; trifluoroacetic acid at 0℃; for 0.0833333h;
Stage #2: Methacryloyl chloride at 0℃; for 2h;

Hydroxyectoine Specification

The Hydroxyectoine is an organic compound with the formula C6H10N2O3. The systematic name of this chemical is (4S,5S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid. With the CAS registry number 165542-15-4, it is also named as 4-pyrimidinecarboxylic acid, 1,4,5,6-tetrahydro-5-hydroxy-2-methyl-, (4S,5S)-. The product's category is Glycinescaffold.

The other characteristics of Hydroxyectoine can be summarized as: (1)# of Rule of 5 Violations: 0; (2)#H bond acceptors: 5; (3)#H bond donors: 3; (4)#Freely Rotating Bonds: 2; (5)Polar Surface Area: 81.92 Å2; (6)Index of Refraction: 1.634; (7)Molar Refractivity: 36.12 cm3; (8)Molar Volume: 100.9 cm3; (9)Polarizability: 14.32×10-24 cm3; (10)Surface Tension: 59.4 dyne/cm; (11)Density: 1.56 g/cm3; (12)Flash Point: 235.2 °C; (13)Enthalpy of Vaporization: 83.81 kJ/mol; (14)Boiling Point: 465.2 °C at 760 mmHg; (15)Vapour Pressure: 1.3E-10 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.

People can use the following data to convert to the molecule structure.
1. SMILES:O[C@H]1CNC(/C)=N\[C@@H]1C(O)=O
2. InChI:InChI=1/C6H10N2O3/c1-3-7-2-4(9)5(8-3)6(10)11/h4-5,9H,2H2,1H3,(H,7,8)(H,10,11)/t4-,5-/m0/s1
3. InChIKey:KIIBBJKLKFTNQO-WHFBIAKZBX

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