Name: 3-(N-Benzylamino)-L-alanine
SKU: 119830-32-9

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Basic Information

Molecular Structure:
CAS No.:	119830-32-9
Name:	3-(N-Benzylamino)-L-alanine
Article Data:	2

Formula:	C₁₀H₁₄N₂O₂
Molecular Weight:	194.233
Synonyms:	(2S)-2-azaniumyl-3-benzylammonio-propanoate;(S)-2-Amino-3-(benzylamino)propanoic acid;
Density:	1.193 g/cm³
Boiling Point:	379.1 °C at 760 mmHg
Flash Point:	183.1 °C
Appearance:	white to light beige crystalline powder
Hazard Symbols:	R36/37/38:;
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	75.35000
LogP:	1.27930

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Specification

The systematic name of 3-(N-Benzylamino)-L-alanine is 3-(benzylamino)-L-alanine. With the CAS registry number 119830-32-9, it is also named as (S)-2-Amino-3-(benzylamino)propanoic acid. The product's categories are Amino Acids; Chiral Reagent. It is white to light beige crystalline powder. In addition, its molecular formula is C₁₀H₁₄N₂O₂and its molecular weight is 194.23.

The other characteristics of 3-(N-Benzylamino)-L-alanine can be summarized as: (1)ACD/LogP: 1.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.84; (4)ACD/LogD (pH 7.4): -1.38; (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: 4; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 32.78 Å²; (13)Index of Refraction: 1.574; (14)Molar Refractivity: 53.72 cm³; (15)Molar Volume: 162.7 cm³; (16)Polarizability: 21.29×10^-24cm³; (17)Surface Tension: 53.2 dyne/cm; (18)Density: 1.193 g/cm³; (19)Flash Point: 183.1 °C; (20)Enthalpy of Vaporization: 66.15 kJ/mol; (21)Boiling Point: 379.1 °C at 760 mmHg; (22)Vapour Pressure: 2.01E-06 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(O)[C@@H](N)CNCc1ccccc1
(2)InChI: InChI=1/C10H14N2O2/c11-9(10(13)14)7-12-6-8-4-2-1-3-5-8/h1-5,9,12H,6-7,11H2,(H,13,14)/t9-/m0/s1
(3)InChIKey: GBGMJYPWCZYLAW-VIFPVBQEBK
(4)Std. InChI: InChI=1S/C10H14N2O2/c11-9(10(13)14)7-12-6-8-4-2-1-3-5-8/h1-5,9,12H,6-7,11H2,(H,13,14)/t9-/m0/s1
(5)Std. InChIKey: GBGMJYPWCZYLAW-VIFPVBQESA-N