2-amino-4,4-difluorobutanoic acid hydrochloride

• ChemBase ID: 268488
• Molecular Formular: C4H8ClF2NO2
• Molecular Mass: 175.5616264
• Monoisotopic Mass: 175.02116262
• SMILES: C(C(C(=O)O)N)C(F)F.Cl
• Canonical SMILES: NC(C(=O)O)CC(F)F.Cl
• InChI: InChI=1S/C4H7F2NO2.ClH/c5-3(6)1-2(7)4(8)9;/h2-3H,1,7H2,(H,8,9);1H
• InChIKey: IDBMHZUUXFKQTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,4-difluorobutanoic acid hydrochloride
• IUPAC Traditional name: 2-amino-4,4-difluorobutanoic acid hydrochloride
• Synonyms: 2-amino-4,4-difluorobutanoic acid hydrochloride

Database IDs

• MDL Number: MFCD16622131
• PubChem SID: 164324398
• PubChem CID: 47003332

CALCULATED PROPERTIES

• Acid pKa: 1.7947602
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4613907
• LogD (pH = 7.4): -2.4657538
• Log P: -2.4614651
• Molar Refractivity: 24.7609 cm^3
• Polarizability: 9.983928 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): -2.549

Product Information

• Purity: 95%