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Basic Information
CAS No.: 344299-50-9
Name: DL-HISTIDINE-ALPHA,BETA,BETA-D3
Molecular Structure:
Molecular Structure of 344299-50-9 (DL-HISTIDINE-ALPHA,BETA,BETA-D3)
Formula: C6H6D3N3O2
Molecular Weight: 158.133
Synonyms: DL-HISTIDINE-ALPHA,BETA,BETA-D3;DL-Histidine-a,,-d3
Density: 1.451g/cm3
Boiling Point: 458.872 °C at 760 mmHg
Flash Point: 231.318 °C
PSA: 92.00000
LogP: 0.06440
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Specification

The Histidine-α,β,β-d3 (9CI), with CAS registry number 344299-50-9, has the systematic name of (α,β,β-2H3)Histidine. Besides this, it is also called Dl-histidine-alpha,beta,beta-d3. And the chemical formula of this chemical is C6H6D3N3O2.

Physical properties of Histidine-α,β,β-d3 (9CI): (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 5; (7)#H bond donors: 4; (8)#Freely Rotating Bonds: 4; (9)Polar Surface Area: 92 Å2; (10)Index of Refraction: 1.615; (11)Molar Refractivity: 38.018 cm3; (12)Molar Volume: 108.983 cm3; (13)Polarizability: 15.071×10-24cm3; (14)Surface Tension: 79.69 dyne/cm; (15)Density: 1.451 g/cm3; (16)Flash Point: 231.318 °C; (17)Enthalpy of Vaporization: 75.788 kJ/mol; (18)Boiling Point: 458.872 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [2H]C([2H])(c1c[nH]cn1)C([2H])(C(=O)O)N
(2)InChI: InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/i1D2,5D
(3)InChIKey: HNDVDQJCIGZPNO-WSWICNJZEF
(4)Std. InChI: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/i1D2,5D
(5)Std. InChIKey: HNDVDQJCIGZPNO-WSWICNJZSA-N