(3S)-3-amino-3-(2-methylphenyl)propanoic acid hydrochloride

• ChemBase ID: 274860
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: C([C@@H](c1c(C)cccc1)N)C(=O)O.Cl
• Canonical SMILES: OC(=O)C[C@@H](c1ccccc1C)N.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c1-7-4-2-3-5-8(7)9(11)6-10(12)13;/h2-5,9H,6,11H2,1H3,(H,12,13);1H/t9-;/m0./s1
• InChIKey: WYZNGUGIWQZIPN-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-3-(2-methylphenyl)propanoic acid hydrochloride
• IUPAC Traditional name: (3S)-3-amino-3-(2-methylphenyl)propanoic acid hydrochloride
• Synonyms: (3S)-3-amino-3-(2-methylphenyl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD03427817
• PubChem SID: 164330770
• PubChem CID: 54593404

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 4.1494823
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8907741
• LogD (pH = 7.4): -0.8766708
• Log P: -0.87613684
• Molar Refractivity: 50.0268 cm^3
• Polarizability: 19.648624 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.206

Product Information

• Purity: 95%