ethyl (3S)-3-amino-3-(2-methylphenyl)propanoate hydrochloride

• ChemBase ID: 234890
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: C([C@@H](c1c(C)cccc1)N)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)C[C@@H](c1ccccc1C)N.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c1-3-15-12(14)8-11(13)10-7-5-4-6-9(10)2;/h4-7,11H,3,8,13H2,1-2H3;1H/t11-;/m0./s1
• InChIKey: NGZIASODXNEIKO-MERQFXBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (3S)-3-amino-3-(2-methylphenyl)propanoate hydrochloride
• IUPAC Traditional name: ethyl (3S)-3-amino-3-(2-methylphenyl)propanoate hydrochloride
• Synonyms: ethyl (3S)-3-amino-3-(2-methylphenyl)propanoate hydrochloride

Database IDs

• MDL Number: MFCD22056333
• PubChem SID: 164290800
• PubChem CID: 67362509

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.972898
• LogD (pH = 7.4): 0.43491527
• Log P: 1.8899008
• Molar Refractivity: 59.5445 cm^3
• Polarizability: 23.58818 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.068

Product Information

• Purity: 95%