2-amino-4,4-difluoro-3-hydroxybutanoic acid

• ChemBase ID: 282095
• Molecular Formular: C4H7F2NO3
• Molecular Mass: 155.1000864
• Monoisotopic Mass: 155.03939953
• SMILES: C(C(C(F)F)O)(C(=O)O)N
• Canonical SMILES: FC(C(C(C(=O)O)N)O)F
• InChI: InChI=1S/C4H7F2NO3/c5-3(6)2(8)1(7)4(9)10/h1-3,8H,7H2,(H,9,10)
• InChIKey: JAOZCNCICCFCIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,4-difluoro-3-hydroxybutanoic acid
• IUPAC Traditional name: 2-amino-4,4-difluoro-3-hydroxybutanoic acid
• Synonyms: 2-amino-4,4-difluoro-3-hydroxybutanoic acid

Database IDs

• MDL Number: MFCD16990749
• PubChem SID: 180667626
• PubChem CID: 15002895

CALCULATED PROPERTIES

• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 1.6636081
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.3618596
• LogD (pH = 7.4): -3.3770576
• Log P: -3.3618376
• Molar Refractivity: 26.2716 cm^3
• Polarizability: 10.739819 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.456

Product Information

• Purity: 95%