1,3-dimethyl 5-methyl-1H-pyrrolo[2,3-b]pyridine-1,3-dicarboxylate

• ChemBase ID: 50648
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: c1(cnc2c(c1)c(cn2C(=O)OC)C(=O)OC)C
• Canonical SMILES: COC(=O)c1cn(c2c1cc(C)cn2)C(=O)OC
• InChI: InChI=1S/C12H12N2O4/c1-7-4-8-9(11(15)17-2)6-14(12(16)18-3)10(8)13-5-7/h4-6H,1-3H3
• InChIKey: FIFRDIXJBJVLRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 5-methyl-1H-pyrrolo[2,3-b]pyridine-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-dimethyl 5-methylpyrrolo[2,3-b]pyridine-1,3-dicarboxylate
• Synonyms: Dimethyl 5-methyl-1H-pyrrolo[2,3-b]pyridine-1,3-dicarboxylate; Dimethyl 5-methyl-1H-pyrrolo[2,3-b]pyridine-1,3-dicarboxylate

Database IDs

• CAS Number: 1198106-53-4
• MDL Number: MFCD13563096
• PubChem SID: 162055411
• PubChem CID: 46318194

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6777446
• LogD (pH = 7.4): 1.6777954
• Log P: 1.677796
• Molar Refractivity: 62.9006 cm^3
• Polarizability: 24.63972 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C12H12N2O4

DETAILS

Sigma Aldrich - ADE001047

Other Notes
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