methyl (3S)-3-amino-3-phenylpropanoate hydrochloride

• ChemBase ID: 273461
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: C(C(=O)OC)[C@@H](c1ccccc1)N.Cl
• Canonical SMILES: COC(=O)C[C@@H](c1ccccc1)N.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c1-13-10(12)7-9(11)8-5-3-2-4-6-8;/h2-6,9H,7,11H2,1H3;1H/t9-;/m0./s1
• InChIKey: GYKTZBZYSKZYDB-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S)-3-amino-3-phenylpropanoate hydrochloride
• IUPAC Traditional name: methyl (3S)-3-amino-3-phenylpropanoate hydrochloride
• Synonyms: methyl (3S)-3-amino-3-phenylpropanoate hydrochloride

Database IDs

• MDL Number: MFCD11052922
• PubChem SID: 164329371
• PubChem CID: 22940671

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8400514
• LogD (pH = 7.4): -0.42646042
• Log P: 1.0196714
• Molar Refractivity: 49.7547 cm^3
• Polarizability: 19.980133 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 1.09

Product Information

• Purity: 95%