ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-pyrrolo[2,3-c]pyridine-2-carboxylate

• ChemBase ID: 64576
• Molecular Formular: C14H19N3O3
• Molecular Mass: 277.31896
• Monoisotopic Mass: 277.14264148
• SMILES: c1(c([nH]c2c1cc(nc2)OC)C(=O)OCC)CN(C)C
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1CN(C)C)cc(nc2)OC
• InChI: InChI=1S/C14H19N3O3/c1-5-20-14(18)13-10(8-17(2)3)9-6-12(19-4)15-7-11(9)16-13/h6-7,16H,5,8H2,1-4H3
• InChIKey: PLIHMLFFBBBIQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-pyrrolo[2,3-c]pyridine-2-carboxylate
• IUPAC Traditional name: ethyl 3-[(dimethylamino)methyl]-5-methoxy-1H-pyrrolo[2,3-c]pyridine-2-carboxylate
• Synonyms: Ethyl 3-((dimethylamino)methyl)-5-methoxy-1H-pyrrolo[2,3-c]pyridine-2-carboxylate

Database IDs

• CAS Number: 411239-11-7
• MDL Number: MFCD08448206
• PubChem SID: 162030315
• PubChem CID: 17998732

CALCULATED PROPERTIES

• Acid pKa: 9.549856
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0300593
• LogD (pH = 7.4): 0.73839056
• Log P: 1.3661923
• Molar Refractivity: 76.9584 cm^3
• Polarizability: 30.484661 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%