3-amino-1-fluorocycloheptane-1-carboxylic acid

• ChemBase ID: 246194
• Molecular Formular: C8H14FNO2
• Molecular Mass: 175.2006632
• Monoisotopic Mass: 175.10085691
• SMILES: NC1CCCCC(F)(C1)C(=O)O
• Canonical SMILES: NC1CCCCC(C1)(F)C(=O)O
• InChI: InChI=1S/C8H14FNO2/c9-8(7(11)12)4-2-1-3-6(10)5-8/h6H,1-5,10H2,(H,11,12)
• InChIKey: PQFPXYGNEHNLOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-fluorocycloheptane-1-carboxylic acid
• IUPAC Traditional name: 3-amino-1-fluorocycloheptane-1-carboxylic acid
• Synonyms: 3-amino-1-fluorocycloheptanecarboxylic acid

Database IDs

• MDL Number: MFCD23144243
• PubChem SID: 164302104
• PubChem CID: 71757911

CALCULATED PROPERTIES

• Acid pKa: 3.8284223
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.514064
• LogD (pH = 7.4): -1.5070059
• Log P: -1.506888
• Molar Refractivity: 41.5922 cm^3
• Polarizability: 16.56507 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.546

Product Information

• Purity: 95%