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739363-49-6

Basic Information
CAS No.: 739363-49-6
Name: (R)-2-Amino-3-(diethylamino)propanoic acid
Article Data: 2
Molecular Structure:
Molecular Structure of 739363-49-6 ((R)-2-Amino-3-(diethylamino)propanoic acid)
Formula: C7H16N2O2
Molecular Weight: 160.216
Synonyms: 3-(Diethylamino)-D-alanine;D-alanine, 3-(diethylamino)-;3-(N,N-Diethylamino)-D-alanine;
Density: 1.067 g/cm3
Boiling Point: 246.8 °C at 760 mmHg
Flash Point: 103 °C
PSA: 66.56000
LogP: 0.44040
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    3-(N,N-Diethylamino)-D-alanine

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Specification

The 3-(N,N-Diethylamino)-D-alanine, with the cas registry number 739363-49-6, has the systematic name of D-alanine, 3-(diethylamino)-. It belongs to the following product categories: Aminetertiary; Glycinescaffold; Amino Acids. And the molecular formula of the chemical is C7H16N2O2.

The characteristics of this chemical are as followings: (1)ACD/LogP: 0.51; (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: 4; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 6; (10)Polar Surface Area: 66.56 Å2; (11)Index of Refraction: 1.488; (12)Molar Refractivity: 43.25 cm3; (13)Molar Volume: 150 cm3; (14)Polarizability: 17.14×10-24cm3; (15)Surface Tension: 43.1 dyne/cm; (16)Density: 1.067 g/cm3; (17)Flash Point: 103 °C; (18)Enthalpy of Vaporization: 53.29 kJ/mol; (19)Boiling Point: 246.8 °C at 760 mmHg; (20)Vapour Pressure: 0.00861 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CCN(CC)C[C@H](C(=O)O)N
(2)InChI: InChI=1/C7H16N2O2/c1-3-9(4-2)5-6(8)7(10)11/h6H,3-5,8H2,1-2H3,(H,10,11)/t6-/m1/s1
(3)InChIKey: MWPNPNLDBXDQCC-ZCFIWIBFBP