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116173-67-2

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Basic Information
CAS No.: 116173-67-2
Name: b-Alanine-2,2,3,3-d4
Article Data: 1
Molecular Structure:
Molecular Structure of 116173-67-2 (b-Alanine-2,2,3,3-d4)
Formula: C3H3D4NO2
Molecular Weight: 93.117827112
Synonyms: β-(2,2,3,3-2H4)Alanine;β-alanine-2,2,3,3-d4;
Density: 1.22 g/cm3
Melting Point: 198.5-199 °C (decomp)
Boiling Point: 237.134 °C at 760 mmHg
Flash Point: 97.215 °C
PSA: 63.32000
LogP: 0.12010
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Specification

This chemical is called b-Alanine-2,2,3,3-d4, and it can also be named as β-alanine-2,2,3,3-d4. With the molecular formula of C3H3D4NO2, its molecular weight is 93.117827112. The CAS registry number of this chemical is 116173-67-2, and its systematic name is β-(2,2,3,3-2H4)alanine. 

Other characteristics of the b-Alanine-2,2,3,3-d4 can be summarised as follows: (1)ACD/LogP: -0.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3; (4)ACD/LogD (pH 7.4): -3; (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: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 63.32 Å2; (13)Index of Refraction: 1.463; (14)Molar Refractivity: 21.047 cm3; (15)Molar Volume: 76.359 cm3; (16)Polarizability: 8.344×10-24 cm3; (17)Surface Tension: 49.303 dyne/cm; (18)Density: 1.22 g/cm3; (19)Flash Point: 97.215 °C; (20)Enthalpy of Vaporization: 52.202 kJ/mol; (21)Boiling Point: 237.134 °C at 760 mmHg; (22)Vapour Pressure: 0.016 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: [2H]C([2H])(N)C([2H])([2H])C(=O)O
2.InChI: InChI=1/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)/i1D2,2D2
3.InChIKey: UCMIRNVEIXFBKS-LNLMKGTHEQ