1-amino-4-fluoro-2,3-dihydro-1H-indene-1-carboxylic acid

• ChemBase ID: 245301
• Molecular Formular: C10H10FNO2
• Molecular Mass: 195.1903032
• Monoisotopic Mass: 195.06955679
• SMILES: C1(c2c(CC1)c(F)ccc2)(C(=O)O)N
• Canonical SMILES: OC(=O)C1(N)CCc2c1cccc2F
• InChI: InChI=1S/C10H10FNO2/c11-8-3-1-2-7-6(8)4-5-10(7,12)9(13)14/h1-3H,4-5,12H2,(H,13,14)
• InChIKey: MPLCCXVYNVJNTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-4-fluoro-2,3-dihydro-1H-indene-1-carboxylic acid
• IUPAC Traditional name: 1-amino-4-fluoro-2,3-dihydroindene-1-carboxylic acid
• Synonyms: 1-amino-4-fluoro-2,3-dihydro-1H-indene-1-carboxylic acid

Database IDs

• MDL Number: MFCD18678278
• PubChem SID: 164301211
• PubChem CID: 55295672

CALCULATED PROPERTIES

• Acid pKa: 1.6248587
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7703536
• LogD (pH = 7.4): -0.7817128
• Log P: -0.77035666
• Molar Refractivity: 48.453 cm^3
• Polarizability: 18.711475 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.051

Product Information

• Purity: 95%