benzyl 2-aminopropanoate hydrochloride

• ChemBase ID: 133198
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: CC(C(=O)OCc1ccccc1)N.Cl
• Canonical SMILES: CC(C(=O)OCc1ccccc1)N.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c1-8(11)10(12)13-7-9-5-3-2-4-6-9;/h2-6,8H,7,11H2,1H3;1H
• InChIKey: RLMHWGDKMJIEHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-aminopropanoate hydrochloride
• IUPAC Traditional name: benzyl 2-aminopropanoate hydrochloride
• Synonyms: L-Alanine benzyl ester hydrochloride; L-丙氨酸苄基酯 盐酸盐

Database IDs

• CAS Number: 5557-83-5
• EC Number: 226-920-4
• MDL Number: MFCD00054340
• PubChem SID: 24891287; 162227475
• PubChem CID: 12210891

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5267084
• LogD (pH = 7.4): 1.0203846
• Log P: 1.2916559
• Molar Refractivity: 49.879 cm^3
• Polarizability: 19.978762 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C