methyl 5H,6H,7H-pyrrolo[3,4-b]pyridine-2-carboxylate hydrochloride

• ChemBase ID: 247308
• Molecular Formular: C9H11ClN2O2
• Molecular Mass: 214.64884
• Monoisotopic Mass: 214.05090528
• SMILES: n1c(C(=O)OC)ccc2c1CNC2.Cl
• Canonical SMILES: COC(=O)c1ccc2c(n1)CNC2.Cl
• InChI: InChI=1S/C9H10N2O2.ClH/c1-13-9(12)7-3-2-6-4-10-5-8(6)11-7;/h2-3,10H,4-5H2,1H3;1H
• InChIKey: XJNDZOHQHITYEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5H,6H,7H-pyrrolo[3,4-b]pyridine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl 5H,6H,7H-pyrrolo[3,4-b]pyridine-2-carboxylate hydrochloride
• Synonyms: methyl 5H,6H,7H-pyrrolo[3,4-b]pyridine-2-carboxylate hydrochloride

Database IDs

• PubChem SID: 164303218
• PubChem CID: 71758192

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9303032
• LogD (pH = 7.4): -0.21787463
• Log P: 0.3359487
• Molar Refractivity: 46.8348 cm^3
• Polarizability: 18.343275 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.739

Product Information

• Purity: 95%