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| CAS No.: | 36097-48-0 |
|---|---|
| Name: | AC-HIS-OME |
| Article Data: | 12 |
| Molecular Structure: | |
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| Formula: | C9H13N3O3 |
| Molecular Weight: | 211.22 |
| Synonyms: | Histidine, N-acetyl-, methyl ester (7CI);N-Acetyl-L-histidine methyl ester;NSC 232063;Acetyl-L-histidine methyl ester;Methyl 2-(acetylamino)-3-(1H-imidazol-5-yl)propanoate;N-Acetylhistidine, methyl ester; |
| Density: | 1.245 g/cm3 |
| Boiling Point: | 508.5 °C at 760 mmHg |
| Flash Point: | 261.4 °C |
| PSA: | 84.08000 |
| LogP: | 0.02080 |
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- Total:16 Page 1 of 1 1
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Specification
The L-Histidine, N-acetyl-, methyl ester, with the CAS registry number 36097-48-0, has the systematic name of methyl N-acetylhistidinate. It is also called methyl 2-acetamido-3-(1H-imidazol-5-yl)propanoate. And the molecular formula of the chemical is C9H13N3O3.
The characteristics of L-Histidine, N-acetyl-, methyl ester are as followings: (1)ACD/LogP: -1.30; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 3.82; (7)#H bond acceptors: 6; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 64.43 Å2; (11)Index of Refraction: 1.527; (12)Molar Refractivity: 52.21 cm3; (13)Molar Volume: 169.6 cm3; (14)Polarizability: 20.7×10-24cm3; (15)Surface Tension: 50.3 dyne/cm; (16)Density: 1.245 g/cm3; (17)Flash Point: 261.4 °C; (18)Enthalpy of Vaporization: 77.89 kJ/mol; (19)Boiling Point: 508.5 °C at 760 mmHg; (20)Vapour Pressure: 1.84E-10 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC)C(NC(=O)C)Cc1cncn1
(2)InChI: InChI=1/C9H13N3O3/c1-6(13)12-8(9(14)15-2)3-7-4-10-5-11-7/h4-5,8H,3H2,1-2H3,(H,10,11)(H,12,13)
(3)InChIKey: FWHBBEZPJALIIF-UHFFFAOYAC