5-aminoisoquinoline-3-carboxylic acid

• ChemBase ID: 799089
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: c1cc2c(c(c1)N)cc(nc2)C(=O)O
• Canonical SMILES: OC(=O)c1ncc2c(c1)c(N)ccc2
• InChI: InChI=1S/C10H8N2O2/c11-8-3-1-2-6-5-12-9(10(13)14)4-7(6)8/h1-5H,11H2,(H,13,14)
• InChIKey: BUAXJCKIRCBFJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-aminoisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 5-aminoisoquinoline-3-carboxylic acid
• Synonyms: 5-aminoisoquinoline-3-carboxylic acid

Database IDs

• CAS Number: 80066-71-3

CALCULATED PROPERTIES

• Acid pKa: 0.96235156
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.71387273
• LogD (pH = 7.4): -2.0797436
• Log P: -0.4984167
• Molar Refractivity: 51.9359 cm^3
• Polarizability: 20.406296 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%