3-aminonaphthalene-1-carboxylic acid

• ChemBase ID: 269729
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: c1(C(=O)O)c2c(cc(c1)N)cccc2
• Canonical SMILES: Nc1cc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C11H9NO2/c12-8-5-7-3-1-2-4-9(7)10(6-8)11(13)14/h1-6H,12H2,(H,13,14)
• InChIKey: YIPRQTYMJYGRER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminonaphthalene-1-carboxylic acid
• IUPAC Traditional name: 3-aminonaphthalene-1-carboxylic acid
• Synonyms: 3-aminonaphthalene-1-carboxylic acid

Database IDs

• MDL Number: MFCD13180528
• PubChem SID: 164325639
• PubChem CID: 272138

CALCULATED PROPERTIES

• Acid pKa: 4.401559
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.58460337
• LogD (pH = 7.4): -1.1535487
• Log P: 1.5361866
• Molar Refractivity: 54.4648 cm^3
• Polarizability: 21.304434 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 2.152

Product Information

• Purity: 95%