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

• ChemBase ID: 268980
• Molecular Formular: C10H9ClN2O2
• Molecular Mass: 224.64366
• Monoisotopic Mass: 224.03525522
• SMILES: c1(n(c2c(c1)nc(cc2)Cl)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c(n1C)ccc(n2)Cl
• InChI: InChI=1S/C10H9ClN2O2/c1-13-7-3-4-9(11)12-6(7)5-8(13)10(14)15-2/h3-5H,1-2H3
• InChIKey: FOLIYRRJJRJIPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16817462
• PubChem SID: 164324890
• PubChem CID: 50989127

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.211552
• LogD (pH = 7.4): 2.2115617
• Log P: 2.2115617
• Molar Refractivity: 57.2812 cm^3
• Polarizability: 22.770784 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 2.293

Product Information

• Purity: 95%