methyl 7-chloro-1H-pyrrolo[3,2-b]pyridine-2-carboxylate

• ChemBase ID: 88636
• Molecular Formular: C9H7ClN2O2
• Molecular Mass: 210.61708
• Monoisotopic Mass: 210.01960515
• SMILES: n1c2c(c(cc1)Cl)[nH]c(c2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c([nH]1)c(Cl)ccn2
• InChI: InChI=1S/C9H7ClN2O2/c1-14-9(13)7-4-6-8(12-7)5(10)2-3-11-6/h2-4,12H,1H3
• InChIKey: DQBUZBSXMBSOIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-chloro-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 7-chloro-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
• Synonyms: Methyl 7-chloro-1H-pyrrolo[3,2-b]pyridine-2-carboxylate; Methyl 7-chloro-4-azaindole-2-carboxylate

Database IDs

• CAS Number: 952800-36-1
• PubChem SID: 162075557
• PubChem CID: 45073300

CALCULATED PROPERTIES

• Acid pKa: 8.607564
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7579904
• LogD (pH = 7.4): 1.7447482
• Log P: 1.7677084
• Molar Refractivity: 51.3232 cm^3
• Polarizability: 20.977512 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant