1H-pyrrolo[3,2-c]pyridine-3-carbaldehyde

• ChemBase ID: 70728
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: c1c2c(ccn1)[nH]cc2C=O
• Canonical SMILES: O=Cc1c[nH]c2c1cncc2
• InChI: InChI=1S/C8H6N2O/c11-5-6-3-10-8-1-2-9-4-7(6)8/h1-5,10H
• InChIKey: DYWWWDIUNPDQLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrolo[3,2-c]pyridine-3-carbaldehyde
• IUPAC Traditional name: 1H-pyrrolo[3,2-c]pyridine-3-carbaldehyde
• Synonyms: 1H-Pyrrolo[3,2-c]pyridine-3-carboxaldehyde

Database IDs

• CAS Number: 933717-10-3
• MDL Number: MFCD08690128
• PubChem SID: 162036441
• PubChem CID: 17981575

CALCULATED PROPERTIES

• Acid pKa: 11.86858
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.39504987
• LogD (pH = 7.4): 0.1760336
• Log P: 0.5668377
• Molar Refractivity: 41.5716 cm^3
• Polarizability: 16.551912 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%