methyl (3S)-3-amino-3-(3,5-dichlorophenyl)propanoate hydrochloride

• ChemBase ID: 241783
• Molecular Formular: C10H12Cl3NO2
• Molecular Mass: 284.56678
• Monoisotopic Mass: 282.99336167
• SMILES: C(C(=O)OC)[C@@H](c1cc(cc(c1)Cl)Cl)N.Cl
• Canonical SMILES: COC(=O)C[C@@H](c1cc(Cl)cc(c1)Cl)N.Cl
• InChI: InChI=1S/C10H11Cl2NO2.ClH/c1-15-10(14)5-9(13)6-2-7(11)4-8(12)3-6;/h2-4,9H,5,13H2,1H3;1H/t9-;/m0./s1
• InChIKey: IXGCQMRPAAXSKH-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S)-3-amino-3-(3,5-dichlorophenyl)propanoate hydrochloride
• IUPAC Traditional name: methyl (3S)-3-amino-3-(3,5-dichlorophenyl)propanoate hydrochloride
• Synonyms: methyl (3S)-3-amino-3-(3,5-dichlorophenyl)propanoate hydrochloride

Database IDs

• MDL Number: MFCD22565922
• PubChem SID: 164297693
• PubChem CID: 71756874

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5385098
• LogD (pH = 7.4): 1.0041277
• Log P: 2.2277608
• Molar Refractivity: 59.3643 cm^3
• Polarizability: 23.779438 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.516

Product Information

• Purity: 95%