Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
β-Alanine, N-(phenylmethyl)- |
EINECS | N/A |
CAS No. | 5426-62-0 | Density | 1.129 g/cm3 |
PSA | 49.33000 | LogP | 1.64180 |
Solubility | N/A | Melting Point |
N/A |
Formula | C10H13NO2 | Boiling Point | 333.7 °C at 760 mmHg |
Molecular Weight | 179.219 | Flash Point | 155.6 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | 22 | |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
b-Alanine, N-benzyl-(6CI,7CI,8CI);3-(Benzylamino)propionic acid;N-Benzyl-b-alanine;NSC 14302; |
Article Data | 16 |
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