3-cyano-1-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

• ChemBase ID: 65966
• Molecular Formular: C10H7N3O2
• Molecular Mass: 201.18148
• Monoisotopic Mass: 201.05382648
• SMILES: c12n(cc(c1cc(C(=O)O)cn2)C#N)C
• Canonical SMILES: N#Cc1cn(c2c1cc(cn2)C(=O)O)C
• InChI: InChI=1S/C10H7N3O2/c1-13-5-7(3-11)8-2-6(10(14)15)4-12-9(8)13/h2,4-5H,1H3,(H,14,15)
• InChIKey: CEXOQDQNAQGJNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-1-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
• IUPAC Traditional name: 3-cyano-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid
• Synonyms: 3-cyano-1-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid; 3-Cyano-1-methyl-1H-pyrrolo-[2,3-b]pyridine-5-carboxylic acid

Database IDs

• MDL Number: MFCD22126105
• PubChem SID: 162031705
• PubChem CID: 66545106

CALCULATED PROPERTIES

• Acid pKa: 3.805343
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7391539
• LogD (pH = 7.4): -2.3013644
• Log P: 0.9591526
• Molar Refractivity: 52.8147 cm^3
• Polarizability: 19.93042 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 266 - 270 °C; 266-270°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >90%