isoquinoline-7-carboxylic acid

• ChemBase ID: 89304
• Molecular Formular: C10H7NO2
• Molecular Mass: 173.16808
• Monoisotopic Mass: 173.04767847
• SMILES: OC(=O)c1ccc2ccncc2c1
• Canonical SMILES: OC(=O)c1ccc2c(c1)cncc2
• InChI: InChI=1S/C10H7NO2/c12-10(13)8-2-1-7-3-4-11-6-9(7)5-8/h1-6H,(H,12,13)
• InChIKey: QUFUUBBLCOBJPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinoline-7-carboxylic acid
• IUPAC Traditional name: isoquinoline-7-carboxylic acid
• Synonyms: 7-Carboxyisoquinoline; Isoquinoline-7-carboxylic acid

Database IDs

• CAS Number: 221050-96-0
• MDL Number: MFCD10699235
• PubChem SID: 162076185
• PubChem CID: 18468721

CALCULATED PROPERTIES

• Acid pKa: 3.2765157
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.06448533
• LogD (pH = 7.4): -1.4658754
• Log P: 0.38470006
• Molar Refractivity: 47.6075 cm^3
• Polarizability: 19.263084 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 295-297°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%