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

• ChemBase ID: 64446
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: c12cc([nH]c1ccnc2SC)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c([nH]1)ccnc2SC
• InChI: InChI=1S/C10H10N2O2S/c1-14-10(13)8-5-6-7(12-8)3-4-11-9(6)15-2/h3-5,12H,1-2H3
• InChIKey: DHWYJHGICRZSGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(methylsulfanyl)-1H-pyrrolo[3,2-c]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 4-(methylsulfanyl)-1H-pyrrolo[3,2-c]pyridine-2-carboxylate
• Synonyms: Methyl 4-methylsulfanyl-5-azaindole-2-carboxylate

Database IDs

• CAS Number: 688356-98-1
• MDL Number: MFCD10699203
• PubChem SID: 162030185
• PubChem CID: 37818542

CALCULATED PROPERTIES

• Acid pKa: 9.009453
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1696519
• LogD (pH = 7.4): 1.9539002
• Log P: 2.000488
• Molar Refractivity: 59.9628 cm^3
• Polarizability: 23.975178 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false