1H-pyrrolo[3,2-h]quinoline-2-carboxylic acid

• ChemBase ID: 120173
• Molecular Formular: C12H8N2O2
• Molecular Mass: 212.20412
• Monoisotopic Mass: 212.05857751
• SMILES: [nH]1c(cc2c1c1ncccc1cc2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c([nH]1)c1ncccc1cc2
• InChI: InChI=1S/C12H8N2O2/c15-12(16)9-6-8-4-3-7-2-1-5-13-10(7)11(8)14-9/h1-6,14H,(H,15,16)
• InChIKey: NKRJTXAQMCUSEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrolo[3,2-h]quinoline-2-carboxylic acid
• IUPAC Traditional name: 1H-pyrrolo[3,2-h]quinoline-2-carboxylic acid
• Synonyms: 1H-pyrrolo[3,2-h]quinoline-2-carboxylic acid

Database IDs

• CAS Number: 58457-37-7
• PubChem SID: 162214526
• PubChem CID: 148832

CALCULATED PROPERTIES

• Acid pKa: 3.5105827
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.011774865
• LogD (pH = 7.4): -1.4739028
• Log P: 0.622819
• Molar Refractivity: 58.1995 cm^3
• Polarizability: 24.51379 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%