methyl 3-amino-2-phenylpropanoate hydrochloride

• ChemBase ID: 282999
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: C(C(=O)OC)(c1ccccc1)CN.Cl
• Canonical SMILES: NCC(c1ccccc1)C(=O)OC.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c1-13-10(12)9(7-11)8-5-3-2-4-6-8;/h2-6,9H,7,11H2,1H3;1H
• InChIKey: XEIPXRKVVATEEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-2-phenylpropanoate hydrochloride
• IUPAC Traditional name: methyl 3-amino-2-phenylpropanoate hydrochloride
• Synonyms: methyl 3-amino-2-phenylpropanoate hydrochloride

Database IDs

• MDL Number: MFCD06740372
• PubChem SID: 180668530
• PubChem CID: 42614489

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9530765
• LogD (pH = 7.4): -0.5500557
• Log P: 0.9122215
• Molar Refractivity: 50.1414 cm^3
• Polarizability: 19.980724 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 1.001

Product Information

• Purity: 95%