4-amino-2-fluorobutanoic acid hydrochloride

• ChemBase ID: 795735
• Molecular Formular: C4H9ClFNO2
• Molecular Mass: 157.5711632
• Monoisotopic Mass: 157.03058443
• SMILES: Cl.C(=O)(C(CCN)F)O
• Canonical SMILES: NCCC(C(=O)O)F.Cl
• InChI: InChI=1S/C4H8FNO2.ClH/c5-3(1-2-6)4(7)8;/h3H,1-2,6H2,(H,7,8);1H
• InChIKey: KUFFCHJYYWINCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-fluorobutanoic acid hydrochloride
• IUPAC Traditional name: 4-amino-2-fluorobutanoic acid hydrochloride
• Synonyms: 4-AMino-2-fluorobutanoic acid hydrochloride

Database IDs

• CAS Number: 26437-22-9

CALCULATED PROPERTIES

• Acid pKa: 3.547004
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9411347
• LogD (pH = 7.4): -2.9379468
• Log P: -2.9375637
• Molar Refractivity: 25.2143 cm^3
• Polarizability: 10.033006 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%