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29909-00-0

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Basic Information
CAS No.: 29909-00-0
Name: DL-PHENYL-D5-ALANINE-2,3,3-D3
Molecular Structure:
Molecular Structure of 29909-00-0 (DL-PHENYL-D5-ALANINE-2,3,3-D3)
Formula: C9H3D8NO2
Molecular Weight: 173.24
Synonyms: phenylalanine-α,β,β,2,3,4,5,6-d8;
Density: 1.26 g/cm3
Melting Point: 266-267 °C (dec.)(lit.)
Boiling Point: 307.5 °C at 760 mmHg
Flash Point: 139.8 °C
PSA: 63.32000
LogP: 1.34130
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    The Alanine-2,3,3-d3,3-phenyl-d5- (8CI), with the CAS registry number 29909-00-0, has the systematic name of phenylalanine-α,β,β,2,3,4,5,6-d8. It belongs to the following product categories: Alphabetical Listings; P; Stable Isotopes

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Specification

The Alanine-2,3,3-d3,3-phenyl-d5- (8CI), with the CAS registry number 29909-00-0, has the systematic name of phenylalanine-α,β,β,2,3,4,5,6-d8. It belongs to the following product categories: Alphabetical Listings; P; Stable Isotopes. And the molecular formula of the chemical is C9H3D8NO2.

The characteristics of Alanine-2,3,3-d3,3-phenyl-d5- (8CI) are as followings: (1)ACD/LogP: 1.11; (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: 3; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 29.54 Å2; (11)Index of Refraction: 1.576; (12)Molar Refractivity: 45.49 cm3; (13)Molar Volume: 137.4 cm3; (14)Polarizability: 18.03×10-24cm3; (15)Surface Tension: 53.5 dyne/cm; (16)Density: 1.26 g/cm3; (17)Flash Point: 139.8 °C; (18)Enthalpy of Vaporization: 57.87 kJ/mol; (19)Boiling Point: 307.5 °C at 760 mmHg; (20)Vapour Pressure: 0.000313 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [2H]c1c(c([2H])c([2H])c([2H])c1[2H])C([2H])([2H])C([2H])(C(=O)O)N
(2)InChI: InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/i1D,2D,3D,4D,5D,6D2,8D
(3)InChIKey: COLNVLDHVKWLRT-INHGFZCOEX