7-amino-6-hydroxyisoquinoline-3-carboxylic acid

• ChemBase ID: 799094
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: c1(cc2c(cc1O)cc(nc2)C(=O)O)N
• Canonical SMILES: OC(=O)c1ncc2c(c1)cc(c(c2)N)O
• InChI: InChI=1S/C10H8N2O3/c11-7-1-6-4-12-8(10(14)15)2-5(6)3-9(7)13/h1-4,13H,11H2,(H,14,15)
• InChIKey: CIEIAJDYNFOING-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-6-hydroxyisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 7-amino-6-hydroxyisoquinoline-3-carboxylic acid
• Synonyms: 7-amino-6-hydroxyisoquinoline-3-carboxylic acid

Database IDs

• CAS Number: 110121-33-0

CALCULATED PROPERTIES

• Acid pKa: 0.95093405
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0245315
• LogD (pH = 7.4): -1.6162188
• Log P: -1.0135359
• Molar Refractivity: 53.9168 cm^3
• Polarizability: 21.015951 Å^3
• Polar Surface Area: 96.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%