6-(dimethylamino)naphthalene-2-carboxylic acid

• ChemBase ID: 292512
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: CN(C)c1cc2c(cc1)cc(cc2)C(=O)O
• Canonical SMILES: CN(c1ccc2c(c1)ccc(c2)C(=O)O)C
• InChI: InChI=1S/C13H13NO2/c1-14(2)12-6-5-9-7-11(13(15)16)4-3-10(9)8-12/h3-8H,1-2H3,(H,15,16)
• InChIKey: OAPBBTYSMWBVPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(dimethylamino)naphthalene-2-carboxylic acid
• IUPAC Traditional name: 6-(dimethylamino)naphthalene-2-carboxylic acid
• Synonyms: 6-(Dimethylamino)-2-naphthoic acid

Database IDs

• CAS Number: 5043-05-0
• PubChem SID: 180678043
• PubChem CID: 15333973

CALCULATED PROPERTIES

• Acid pKa: 3.846825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1065388
• LogD (pH = 7.4): -0.42417553
• Log P: 1.4217708
• Molar Refractivity: 64.193 cm^3
• Polarizability: 24.990982 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%