2-amino-7-fluoro-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

• ChemBase ID: 814251
• Molecular Formular: C11H12FNO2
• Molecular Mass: 209.2168832
• Monoisotopic Mass: 209.08520685
• SMILES: c1(cc2c(cc1)CCC(C2)(C(=O)O)N)F
• Canonical SMILES: NC1(Cc2cc(F)ccc2CC1)C(=O)O
• InChI: InChI=1S/C11H12FNO2/c12-9-2-1-7-3-4-11(13,10(14)15)6-8(7)5-9/h1-2,5H,3-4,6,13H2,(H,14,15)
• InChIKey: ATVBMMPHXHNZJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-fluoro-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
• IUPAC Traditional name: 2-amino-7-fluoro-3,4-dihydro-1H-naphthalene-2-carboxylic acid
• Synonyms: 2-amino-7-fluoro-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

Database IDs

• CAS Number: 1196153-42-0

CALCULATED PROPERTIES

• Acid pKa: 1.8908478
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.48185453
• LogD (pH = 7.4): -0.483845
• Log P: -0.48185134
• Molar Refractivity: 53.208 cm^3
• Polarizability: 20.542395 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%