isoquinoline-6-carboxylic acid

• ChemBase ID: 89301
• Molecular Formular: C10H7NO2
• Molecular Mass: 173.16808
• Monoisotopic Mass: 173.04767847
• SMILES: n1cc2ccc(cc2cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)ccnc2
• InChI: InChI=1S/C10H7NO2/c12-10(13)8-1-2-9-6-11-4-3-7(9)5-8/h1-6H,(H,12,13)
• InChIKey: ADAHADRJWVCICR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinoline-6-carboxylic acid
• IUPAC Traditional name: isoquinoline-6-carboxylic acid
• Synonyms: 6-Carboxyisoquinoline; Isoquinoline-6-carboxylic acid

Database IDs

• CAS Number: 106778-43-2
• MDL Number: MFCD09910323
• PubChem SID: 162076182
• PubChem CID: 22128831

CALCULATED PROPERTIES

• Acid pKa: 4.090076
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.12994856
• LogD (pH = 7.4): -1.7681129
• Log P: 1.0014831
• Molar Refractivity: 47.6075 cm^3
• Polarizability: 19.264671 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant