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Basic Information
CAS No.: 331-38-4
Name: L-Balenine
Article Data: 8
Molecular Structure:
Molecular Structure of 331-38-4 (L-Balenine)
Formula: C10H16N4O3
Molecular Weight: 240.262
Synonyms: Balenine(7CI);Histidine, N-b-alanyl-1-methyl-, L- (8CI);L-Histidine, N-b-alanyl-1-methyl-;N(beta)-Alanyl-1-methyl-histidine;β-Alanyl-1-methyl-L-histidine;3-Aminopropanoyl (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoate;
Density: 1.388 g/cm3
Boiling Point: 611.253 °C at 760 mmHg
Flash Point: 323.474 °C
PSA: 113.23000
LogP: 0.10910
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Specification

The L-Histidine, β-alanyl-1-methyl-, with the CAS registry number 331-38-4, is also known as 3-Aminopropanoyl (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoate. This chemical's molecular formula is C10H16N4O3 and molecular weight is 240.26. What's more, its systematic name is β-alanyl-1-methyl-L-histidine.

Physical properties of L-Histidine, β-alanyl-1-methyl- are: (1)ACD/LogP: -2.79; (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): 1; (7)#H bond acceptors: 7; (8)#H bond donors: 4; (9)#Freely Rotating Bonds: 7; (10)Polar Surface Area: 110.24 Å2; (11)Index of Refraction: 1.615; (12)Molar Refractivity: 60.43 cm3; (13)Molar Volume: 173.109 cm3; (14)Polarizability: 23.956×10-24cm3; (15)Surface Tension: 57.141 dyne/cm; (16)Density: 1.388 g/cm3; (17)Flash Point: 323.474 °C; (18)Enthalpy of Vaporization: 95.427 kJ/mol; (19)Boiling Point: 611.253 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CN1C=C(N=C1)CC(C(=O)OC(=O)CCN)N
(2)Isomeric SMILES: CN1C=C(N=C1)C[C@@H](C(=O)OC(=O)CCN)N
(3)InChI: InChI=1S/C10H16N4O3/c1-14-5-7(13-6-14)4-8(12)10(16)17-9(15)2-3-11/h5-6,8H,2-4,11-12H2,1H3/t8-/m0/s1
(4)InChIKey: QAWKDPXGVJMDHM-QMMMGPOBSA-N