7-chloro-5-methyl-2-phenyl-1H-pyrrolo[3,2-b]pyridine

• ChemBase ID: 52755
• Molecular Formular: C14H11ClN2
• Molecular Mass: 242.70354
• Monoisotopic Mass: 242.06107604
• SMILES: c1(cc(c2c(n1)cc([nH]2)c1ccccc1)Cl)C
• Canonical SMILES: Cc1cc(Cl)c2c(n1)cc([nH]2)c1ccccc1
• InChI: InChI=1S/C14H11ClN2/c1-9-7-11(15)14-13(16-9)8-12(17-14)10-5-3-2-4-6-10/h2-8,17H,1H3
• InChIKey: SKEPJLRNZROUFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-5-methyl-2-phenyl-1H-pyrrolo[3,2-b]pyridine
• IUPAC Traditional name: 7-chloro-5-methyl-2-phenyl-1H-pyrrolo[3,2-b]pyridine
• Synonyms: 7-Chloro-5-methyl-2-phenyl-1H-pyrrolo[3,2-b]pyridine

Database IDs

• CAS Number: 1026076-88-9
• MDL Number: MFCD17011881
• PubChem SID: 162057518
• PubChem CID: 10847776

CALCULATED PROPERTIES

• Acid pKa: 12.758389
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.530365
• LogD (pH = 7.4): 3.5426662
• Log P: 3.5428271
• Molar Refractivity: 69.0256 cm^3
• Polarizability: 29.320662 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%