isoquinoline-8-carboxylic acid

• ChemBase ID: 89299
• Molecular Formular: C10H7NO2
• Molecular Mass: 173.16808
• Monoisotopic Mass: 173.04767847
• SMILES: O=C(c1c2c(ccc1)ccnc2)O
• Canonical SMILES: OC(=O)c1cccc2c1cncc2
• InChI: InChI=1S/C10H7NO2/c12-10(13)8-3-1-2-7-4-5-11-6-9(7)8/h1-6H,(H,12,13)
• InChIKey: VMNZQPRIUSJCOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinoline-8-carboxylic acid
• IUPAC Traditional name: isoquinoline-8-carboxylic acid
• Synonyms: 8-Carboxyisoquinoline; Isoquinoline-8-carboxylic acid

Database IDs

• CAS Number: 61563-43-7
• MDL Number: MFCD06738935; MFCD00005579
• PubChem SID: 162076180
• PubChem CID: 21393830

CALCULATED PROPERTIES

• Acid pKa: 3.736047
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5076919
• LogD (pH = 7.4): -1.9450898
• Log P: 0.96586853
• Molar Refractivity: 47.6075 cm^3
• Polarizability: 19.2674 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%