7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridine

• ChemBase ID: 88799
• Molecular Formular: C8H7ClN2O
• Molecular Mass: 182.60698
• Monoisotopic Mass: 182.02469053
• SMILES: n1c(c2c(c(c1)OC)cc[nH]2)Cl
• Canonical SMILES: COc1cnc(c2c1cc[nH]2)Cl
• InChI: InChI=1S/C8H7ClN2O/c1-12-6-4-11-8(9)7-5(6)2-3-10-7/h2-4,10H,1H3
• InChIKey: DDGRTUWDSZHBCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridine
• IUPAC Traditional name: 7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridine
• Synonyms: 7-Chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridine

Database IDs

• CAS Number: 446284-32-8
• PubChem SID: 162075705
• PubChem CID: 15987013

CALCULATED PROPERTIES

• Acid pKa: 12.269272
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5208545
• LogD (pH = 7.4): 1.5208799
• Log P: 1.520886
• Molar Refractivity: 47.3169 cm^3
• Polarizability: 19.099432 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant