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

• ChemBase ID: 63422
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: Cn1c2c(c(C(=O)O)ccn2)cc1
• Canonical SMILES: OC(=O)c1ccnc2c1ccn2C
• InChI: InChI=1S/C9H8N2O2/c1-11-5-3-6-7(9(12)13)2-4-10-8(6)11/h2-5H,1H3,(H,12,13)
• InChIKey: FDPGPKFADPMZLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 1-methylpyrrolo[2,3-b]pyridine-4-carboxylic acid
• Synonyms: 1-Methyl-7-azaindole-4-carboxylic acid

Database IDs

• CAS Number: 1147753-38-5
• MDL Number: MFCD13302392
• PubChem SID: 162029161
• PubChem CID: 40059462

CALCULATED PROPERTIES

• Acid pKa: 3.5843623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8287686
• LogD (pH = 7.4): -2.252728
• Log P: 0.9687858
• Molar Refractivity: 47.0931 cm^3
• Polarizability: 18.079248 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%