CAS No.5426-62-0,3-BENZYLAMINO-PROPIONIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	5426-62-0
Name:	3-BENZYLAMINO-PROPIONIC ACID
Article Data:	16

Formula:	C₁₀H₁₃NO₂
Molecular Weight:	179.219
Synonyms:	b-Alanine, N-benzyl-(6CI,7CI,8CI);3-(Benzylamino)propionic acid;N-Benzyl-b-alanine;NSC 14302;
Density:	1.129 g/cm³
Boiling Point:	333.7 °C at 760 mmHg
Flash Point:	155.6 °C
Hazard Symbols:	Xi
Risk Codes:	22
PSA:	49.33000
LogP:	1.64180

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Specification

The β-Alanine, N-(phenylmethyl)- is an organic compound with the formula C₁₀H₁₃NO₂. The IUPAC name of this chemical is 3-(benzylamino)propanoic acid. With the CAS registry number 5426-62-0, it is also named as N-benzyl-β-alanine.

Physical properties about β-Alanine, N-(phenylmethyl)- are: (1)ACD/LogP: 1.33; (2)ACD/LogD (pH 5.5): -1.18; (3)ACD/LogD (pH 7.4): -1.18; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 29.54 Å²; (12)Index of Refraction: 1.545; (13)Molar Refractivity: 50.22 cm³; (14)Molar Volume: 158.7 cm³; (15)Polarizability: 19.91×10^-24cm³; (16)Surface Tension: 45.9 dyne/cm; (17)Density: 1.129 g/cm³; (18)Flash Point: 155.6 °C; (19)Enthalpy of Vaporization: 60.86 kJ/mol; (20)Boiling Point: 333.7 °C at 760 mmHg; (21)Vapour Pressure: 5.31E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCNCc1ccccc1
(2)InChI: InChI=1/C10H13NO2/c12-10(13)6-7-11-8-9-4-2-1-3-5-9/h1-5,11H,6-8H2,(H,12,13)
(3)InChIKey: QRDUQWYMGXZIKM-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C10H13NO2/c12-10(13)6-7-11-8-9-4-2-1-3-5-9/h1-5,11H,6-8H2,(H,12,13)
(5)Std. InChIKey: QRDUQWYMGXZIKM-UHFFFAOYSA-N