1-aminonaphthalene-2-carboxylic acid

• ChemBase ID: 291761
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: Nc1c2ccccc2ccc1C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1N)cccc2
• InChI: InChI=1S/C11H9NO2/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6H,12H2,(H,13,14)
• InChIKey: VFFRLRQQWXGEBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-aminonaphthalene-2-carboxylic acid
• IUPAC Traditional name: 1-aminonaphthalene-2-carboxylic acid
• Synonyms: 1-Amino-2-naphthoic acid; 1-aminonaphthalene-2-carboxylic acid

Database IDs

• CAS Number: 4919-43-1
• MDL Number: MFCD11193636
• PubChem SID: 180677292
• PubChem CID: 11789942

CALCULATED PROPERTIES

• Acid pKa: 4.7377305
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5043503
• LogD (pH = 7.4): -0.25880444
• Log P: 2.4413795
• Molar Refractivity: 54.4648 cm^3
• Polarizability: 21.304638 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%