5-aminoisoquinoline-4-carboxylic acid

• ChemBase ID: 799090
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: c1cc2c(c(c1)N)c(cnc2)C(=O)O
• Canonical SMILES: OC(=O)c1cncc2c1c(N)ccc2
• InChI: InChI=1S/C10H8N2O2/c11-8-3-1-2-6-4-12-5-7(9(6)8)10(13)14/h1-5H,11H2,(H,13,14)
• InChIKey: SDDDXRGZJUUZHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-aminoisoquinoline-4-carboxylic acid
• IUPAC Traditional name: 5-aminoisoquinoline-4-carboxylic acid
• Synonyms: 5-aminoisoquinoline-4-carboxylic acid

Database IDs

• CAS Number: 62781-93-5

CALCULATED PROPERTIES

• Acid pKa: 2.0528235
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.84163326
• LogD (pH = 7.4): -2.3182452
• Log P: -0.5714931
• Molar Refractivity: 52.3079 cm^3
• Polarizability: 20.403774 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%