2-amino-3-fluorobutanoic acid

• ChemBase ID: 93874
• Molecular Formular: C4H8FNO2
• Molecular Mass: 121.1102232
• Monoisotopic Mass: 121.05390672
• SMILES: OC(=O)C(C(C)F)N
• Canonical SMILES: CC(C(C(=O)O)N)F
• InChI: InChI=1S/C4H8FNO2/c1-2(5)3(6)4(7)8/h2-3H,6H2,1H3,(H,7,8)
• InChIKey: HJVQOHDATXHIJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-fluorobutanoic acid
• IUPAC Traditional name: 2-amino-3-fluorobutanoic acid
• Synonyms: 2-Amino-3-fluorobutyric acid; 2-Amino-3-fluorobutanoic acid 97%

Database IDs

• CAS Number: 50885-01-3
• MDL Number: MFCD00077450
• PubChem SID: 162080529
• PubChem CID: 317835

CALCULATED PROPERTIES

• Acid pKa: 2.1790097
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5766563
• LogD (pH = 7.4): -2.6191843
• Log P: -2.5766354
• Molar Refractivity: 24.7677 cm^3
• Polarizability: 10.032237 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186-187°C

Safety Information

• Storage Warning: Irritant