1-aminoisoquinoline-7-carboxylic acid

• ChemBase ID: 799088
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: c1(cc2c(cc1)ccnc2N)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)c(N)ncc2
• InChI: InChI=1S/C10H8N2O2/c11-9-8-5-7(10(13)14)2-1-6(8)3-4-12-9/h1-5H,(H2,11,12)(H,13,14)
• InChIKey: GSUOUGRRXWZHQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-aminoisoquinoline-7-carboxylic acid
• IUPAC Traditional name: 1-aminoisoquinoline-7-carboxylic acid
• Synonyms: 1-aminoisoquinoline-7-carboxylic acid

Database IDs

• CAS Number: 221050-71-1

CALCULATED PROPERTIES

• Acid pKa: 3.0490203
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5528231
• LogD (pH = 7.4): -0.91860586
• Log P: -0.5455021
• Molar Refractivity: 52.6214 cm^3
• Polarizability: 20.39426 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%