1H-pyrrolo[2,3-c]pyridine-7-carboxylic acid

• ChemBase ID: 71077
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: c1(c2[nH]ccc2ccn1)C(=O)O
• Canonical SMILES: OC(=O)c1nccc2c1[nH]cc2
• InChI: InChI=1S/C8H6N2O2/c11-8(12)7-6-5(1-3-9-6)2-4-10-7/h1-4,9H,(H,11,12)
• InChIKey: XTSUZZHBANMMDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrolo[2,3-c]pyridine-7-carboxylic acid
• IUPAC Traditional name: 1H-pyrrolo[2,3-c]pyridine-7-carboxylic acid
• Synonyms: 1H-Pyrrolo[2,3-c]pyridine-7-carboxylic acid

Database IDs

• CAS Number: 945840-82-4
• MDL Number: MFCD12924374
• PubChem SID: 162036783
• PubChem CID: 53413024

CALCULATED PROPERTIES

• Acid pKa: 0.87263125
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.81704825
• LogD (pH = 7.4): -1.864659
• Log P: -0.74664193
• Molar Refractivity: 41.8718 cm^3
• Polarizability: 16.98403 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 °C; 236°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%