1H-pyrrolo[3,2-c]pyridine-4-carboxylic acid

• ChemBase ID: 29736
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: c1cnc(c2c1[nH]cc2)C(=O)O
• Canonical SMILES: OC(=O)c1nccc2c1cc[nH]2
• InChI: InChI=1S/C8H6N2O2/c11-8(12)7-5-1-3-9-6(5)2-4-10-7/h1-4,9H,(H,11,12)
• InChIKey: KDGNDVIFEUMRNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrolo[3,2-c]pyridine-4-carboxylic acid
• IUPAC Traditional name: 1H-pyrrolo[3,2-c]pyridine-4-carboxylic acid
• Synonyms: 1H-Pyrrolo[3,2-c]pyridine-4-carboxylic acid; 1H-Pyrrolo[3,2-c]pyridine-4-carboxylic acid

Database IDs

• CAS Number: 1040682-84-5
• MDL Number: MFCD09965904
• PubChem SID: 160993043
• PubChem CID: 26076437

CALCULATED PROPERTIES

• Acid pKa: 0.88502425
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7829103
• LogD (pH = 7.4): -0.79310435
• Log P: -0.78280455
• Molar Refractivity: 41.8718 cm^3
• Polarizability: 16.981014 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H6N2O2

DETAILS

Sigma Aldrich - ADE001003

Other Notes
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