methyl 1H-pyrrolo[3,2-c]pyridine-4-carboxylate

• ChemBase ID: 29739
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c12c(c(ncc1)C(=O)OC)cc[nH]2
• Canonical SMILES: COC(=O)c1nccc2c1cc[nH]2
• InChI: InChI=1S/C9H8N2O2/c1-13-9(12)8-6-2-4-10-7(6)3-5-11-8/h2-5,10H,1H3
• InChIKey: VLFGZDBQUVCFJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1H-pyrrolo[3,2-c]pyridine-4-carboxylate
• IUPAC Traditional name: methyl 1H-pyrrolo[3,2-c]pyridine-4-carboxylate
• Synonyms: Methyl 1H-pyrrolo[3,2-c]pyridine-4-carboxylate; Methyl 1H-pyrrolo[3,2-c]pyridine-4-carboxylate

Database IDs

• CAS Number: 1040682-92-5
• MDL Number: MFCD09965907
• PubChem SID: 160993046
• PubChem CID: 26076445

CALCULATED PROPERTIES

• Acid pKa: 13.426654
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7463512
• LogD (pH = 7.4): 1.038125
• Log P: 1.0436627
• Molar Refractivity: 46.6409 cm^3
• Polarizability: 19.075132 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C9H8N2O2

DETAILS

Sigma Aldrich - ADE001005

Other Notes
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