(3S)-6,6-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylic acid hydrochloride

• ChemBase ID: 239247
• Molecular Formular: C7H10ClF2NO2
• Molecular Mass: 213.6096064
• Monoisotopic Mass: 213.03681269
• SMILES: N1[C@@H](C2CC(C1C2)(F)F)C(=O)O.Cl
• Canonical SMILES: OC(=O)[C@H]1NC2CC1CC2(F)F.Cl
• InChI: InChI=1S/C7H9F2NO2.ClH/c8-7(9)2-3-1-4(7)10-5(3)6(11)12;/h3-5,10H,1-2H2,(H,11,12);1H/t3?,4?,5-;/m0./s1
• InChIKey: APJILLWEJPHKLI-KLOOUPEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-6,6-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylic acid hydrochloride
• IUPAC Traditional name: (3S)-6,6-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylic acid hydrochloride
• Synonyms: (3S)-6,6-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD22378705
• PubChem SID: 164295157
• PubChem CID: 71756365

CALCULATED PROPERTIES

• Acid pKa: 2.783591
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0326223
• LogD (pH = 7.4): -2.5875375
• Log P: -2.0219088
• Molar Refractivity: 35.2529 cm^3
• Polarizability: 13.956068 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.813

Product Information

• Purity: 95%