1-methylisoquinoline-3-carboxylic acid

• ChemBase ID: 799040
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: c1cc2c(cc1)cc(nc2C)C(=O)O
• Canonical SMILES: OC(=O)c1cc2ccccc2c(n1)C
• InChI: InChI=1S/C11H9NO2/c1-7-9-5-3-2-4-8(9)6-10(12-7)11(13)14/h2-6H,1H3,(H,13,14)
• InChIKey: DKZQAXBFQVRGMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 1.0708354
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.17908108
• LogD (pH = 7.4): -1.0291972
• Log P: -0.13389601
• Molar Refractivity: 51.827 cm^3
• Polarizability: 21.037739 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%