(3S)-5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylic acid hydrochloride

• ChemBase ID: 239245
• Molecular Formular: C7H10ClF2NO2
• Molecular Mass: 213.6096064
• Monoisotopic Mass: 213.03681269
• SMILES: C12C(CC(N[C@@H]1C(=O)O)C2)(F)F.Cl
• Canonical SMILES: OC(=O)[C@H]1NC2CC1C(C2)(F)F.Cl
• InChI: InChI=1S/C7H9F2NO2.ClH/c8-7(9)2-3-1-4(7)5(10-3)6(11)12;/h3-5,10H,1-2H2,(H,11,12);1H/t3?,4?,5-;/m0./s1
• InChIKey: JISDGVWUHIHYEI-KLOOUPEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylic acid hydrochloride
• IUPAC Traditional name: (3S)-5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylic acid hydrochloride
• Synonyms: (3S)-5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD22378704
• PubChem SID: 164295155
• PubChem CID: 71756363

CALCULATED PROPERTIES

• Acid pKa: 1.5428231
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9443073
• LogD (pH = 7.4): -1.9447935
• Log P: -1.9442946
• Molar Refractivity: 34.6877 cm^3
• Polarizability: 13.955851 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%