1-methoxyisoquinoline-3-carboxylic acid

• ChemBase ID: 264066
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: n1c(c2c(cc1C(=O)O)cccc2)OC
• Canonical SMILES: COc1nc(cc2c1cccc2)C(=O)O
• InChI: InChI=1S/C11H9NO3/c1-15-10-8-5-3-2-4-7(8)6-9(12-10)11(13)14/h2-6H,1H3,(H,13,14)
• InChIKey: NWNVQKMMXJLWEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11214764
• PubChem SID: 164319976
• PubChem CID: 21423675

CALCULATED PROPERTIES

• Acid pKa: 0.70815253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3200759
• LogD (pH = 7.4): -1.1189367
• Log P: 2.2252696
• Molar Refractivity: 54.0122 cm^3
• Polarizability: 21.790247 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 2.757

Product Information

• Purity: 95%