isoquinoline-3-carboxylic acid

• ChemBase ID: 63923
• Molecular Formular: C10H7NO2
• Molecular Mass: 173.16808
• Monoisotopic Mass: 173.04767847
• SMILES: c1ccc2c(c1)cc(nc2)C(=O)O
• Canonical SMILES: OC(=O)c1ncc2c(c1)cccc2
• InChI: InChI=1S/C10H7NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-6H,(H,12,13)
• InChIKey: KVMMIDQDXZOPAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isoquinoline-3-carboxylic acid
• IUPAC Traditional name: isoquinoline-3-carboxylic acid
• Synonyms: isoquinoline-3-carboxylic acid hydrate; Isoquinoline-3-carboxylic acid; 3-Carboxyisoquinoline

Database IDs

• CAS Number: 6624-49-3
• MDL Number: MFCD00075137; MFCD00167216
• PubChem SID: 162029662
• PubChem CID: 124656

CALCULATED PROPERTIES

• Log P: 0.30144936
• Molar Refractivity: 47.2355 cm^3
• Polarizability: 19.272621 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 1.0540893
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.045088734
• LogD (pH = 7.4): -1.3172334

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%