methyl 5-chloro-6-formyl-1-methyl-1H-pyrrolo[3,2-b]pyridine-2-carboxylate

• ChemBase ID: 268979
• Molecular Formular: C11H9ClN2O3
• Molecular Mass: 252.65376
• Monoisotopic Mass: 252.03016984
• SMILES: c1(n(c2c(c1)nc(c(c2)C=O)Cl)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c(n1C)cc(c(n2)Cl)C=O
• InChI: InChI=1S/C11H9ClN2O3/c1-14-8-3-6(5-15)10(12)13-7(8)4-9(14)11(16)17-2/h3-5H,1-2H3
• InChIKey: XUSFRBSQMWKUBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-6-formyl-1-methyl-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-chloro-6-formyl-1-methylpyrrolo[3,2-b]pyridine-2-carboxylate
• Synonyms: methyl 5-chloro-6-formyl-1-methyl-1H-pyrrolo[3,2-b]pyridine-2-carboxylate

Database IDs

• MDL Number: MFCD16817461
• PubChem SID: 164324889
• PubChem CID: 50989124

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.924063
• LogD (pH = 7.4): 1.924064
• Log P: 1.924064
• Molar Refractivity: 63.8652 cm^3
• Polarizability: 24.714918 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.152

Product Information

• Purity: 95%