N-Acetyl-L-histidine hydrate (1:1) supplier

Name
AC-HIS-OH H2O
EINECS 219-678-6
CAS No. 39145-52-3
Density
Solubility Soluble in water.
Melting Point 163 °C
Formula C₈H₁₃N₃O₄
Boiling Point 620.2 °C at 760 mmHg
Molecular Weight 215.21
Flash Point 328.9 °C
Transport Information
Appearance white crystalline powder
Safety 26-28
Risk Codes 20/21/22-36/37/38
Molecular Structure
Hazard Symbols
Synonyms L-N-Acetylhistidinemonohydrate;
PSA 104.31000
LogP -0.13190

N-Acetyl-L-histidine hydrate (1:1) Specification

The L-Histidine, N-acetyl-,monohydrate (9CI), with CAS registry number 39145-52-3, belongs to the following product categories: (1)Amino Acids and Derivatives; (2)Ac-Amino Acids; (3)Amino Acids; (4)Amino Acids (N-Protected); (5)Biochemistry. It has the systematic name of N-acetyl-L-histidine hydrate. This chemical is a kind of white crystalline powder. It should be stored at the temperature of 0-5°C.

Physical properties of L-Histidine, N-acetyl-,monohydrate (9CI): (1)ACD/LogP: -1.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.1; (4)ACD/LogD (pH 7.4): -4.31; (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: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 64.43 Å²; (13)Flash Point: 328.9 °C; (14)Enthalpy of Vaporization: 96.63 kJ/mol; (15)Boiling Point: 620.2 °C at 760 mmHg; (16)Vapour Pressure: 3.04E-16 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@@H](NC(=O)C)Cc1cncn1.O
(2)InChI: InChI=1/C8H11N3O3.H2O/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6;/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14);1H2/t7-;/m0./s1
(3)InChIKey: PSWSDQRXCOJSFC-FJXQXJEOBT
(4)Std. InChI: InChI=1S/C8H11N3O3.H2O/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6;/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14);1H2/t7-;/m0./s1
(5)Std. InChIKey: PSWSDQRXCOJSFC-FJXQXJEOSA-N

Product Name

AC-HIS-OH H2O

N-Acetyl-L-histidine hydrate (1:1) Specification

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