5-aminonaphthalene-1-carboxylic acid

• ChemBase ID: 798145
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: c1cc2c(c(c1)N)cccc2C(=O)O
• Canonical SMILES: OC(=O)c1cccc2c1cccc2N
• InChI: InChI=1S/C11H9NO2/c12-10-6-2-3-7-8(10)4-1-5-9(7)11(13)14/h1-6H,12H2,(H,13,14)
• InChIKey: FPKNJPIDCMAIDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-aminonaphthalene-1-carboxylic acid
• IUPAC Traditional name: 5-aminonaphthalene-1-carboxylic acid
• Synonyms: 5-aminoNaphthalene-1-carboxylic acid

Database IDs

• CAS Number: 32018-88-5

CALCULATED PROPERTIES

• Acid pKa: 3.1637628
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.068668954
• LogD (pH = 7.4): -1.5341883
• Log P: 1.0419033
• Molar Refractivity: 54.4648 cm^3
• Polarizability: 21.306305 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%