(3R)-3-amino-3-(2,4-difluorophenyl)propanoic acid hydrochloride

• ChemBase ID: 279205
• Molecular Formular: C9H10ClF2NO2
• Molecular Mass: 237.6310064
• Monoisotopic Mass: 237.03681269
• SMILES: c1(c(cc(cc1)F)F)[C@@H](CC(=O)O)N.Cl
• Canonical SMILES: OC(=O)C[C@H](c1ccc(cc1F)F)N.Cl
• InChI: InChI=1S/C9H9F2NO2.ClH/c10-5-1-2-6(7(11)3-5)8(12)4-9(13)14;/h1-3,8H,4,12H2,(H,13,14);1H/t8-;/m1./s1
• InChIKey: DDIRKYUVUCHBNJ-DDWIOCJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-amino-3-(2,4-difluorophenyl)propanoic acid hydrochloride
• IUPAC Traditional name: (3R)-3-amino-3-(2,4-difluorophenyl)propanoic acid hydrochloride
• Synonyms: (3R)-3-amino-3-(2,4-difluorophenyl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD20233626
• PubChem SID: 164335115
• PubChem CID: 54595191

CALCULATED PROPERTIES

• Acid pKa: 2.978074
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1044735
• LogD (pH = 7.4): -1.108206
• Log P: -1.1038669
• Molar Refractivity: 45.4184 cm^3
• Polarizability: 17.397448 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): -1.369

Product Information

• Purity: 95%