benzyl 3-aminobutanoate hydrochloride

• ChemBase ID: 242860
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: C(=O)(CC(N)C)OCc1ccccc1.Cl
• Canonical SMILES: CC(CC(=O)OCc1ccccc1)N.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-9(12)7-11(13)14-8-10-5-3-2-4-6-10;/h2-6,9H,7-8,12H2,1H3;1H
• InChIKey: FFGHYYGPFHLTRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-aminobutanoate hydrochloride
• IUPAC Traditional name: benzyl 3-aminobutanoate hydrochloride
• Synonyms: benzyl 3-aminobutanoate hydrochloride

Database IDs

• MDL Number: MFCD22578530
• PubChem SID: 164298770
• PubChem CID: 71757098

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6134696
• LogD (pH = 7.4): -0.6910318
• Log P: 1.3764794
• Molar Refractivity: 54.5033 cm^3
• Polarizability: 21.82144 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 1.634

Product Information

• Purity: 95%