2-amino-3-(3,5-dichlorophenyl)propanoic acid hydrochloride

• ChemBase ID: 238264
• Molecular Formular: C9H10Cl3NO2
• Molecular Mass: 270.5402
• Monoisotopic Mass: 268.97771161
• SMILES: C(=O)(C(Cc1cc(cc(c1)Cl)Cl)N)O.Cl
• Canonical SMILES: NC(C(=O)O)Cc1cc(Cl)cc(c1)Cl.Cl
• InChI: InChI=1S/C9H9Cl2NO2.ClH/c10-6-1-5(2-7(11)4-6)3-8(12)9(13)14;/h1-2,4,8H,3,12H2,(H,13,14);1H
• InChIKey: VAISQIUJIKNCPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(3,5-dichlorophenyl)propanoic acid hydrochloride
• IUPAC Traditional name: 2-amino-3-(3,5-dichlorophenyl)propanoic acid hydrochloride
• Synonyms: 2-amino-3-(3,5-dichlorophenyl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD15833344
• PubChem SID: 164294174
• PubChem CID: 11380226

CALCULATED PROPERTIES

• Molar Refractivity: 54.7259 cm^3
• Polarizability: 21.716135 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 1.4577234
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.02311985
• LogD (pH = 7.4): 0.019134462
• Log P: 0.023084328

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): -0.13

Product Information

• Purity: 95%