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

• ChemBase ID: 64524
• Molecular Formular: C7H9ClN2
• Molecular Mass: 156.61276
• Monoisotopic Mass: 156.04542598
• SMILES: N1Cc2c(nccc2)C1.Cl
• Canonical SMILES: c1cnc2c(c1)CNC2.Cl
• InChI: InChI=1S/C7H8N2.ClH/c1-2-6-4-8-5-7(6)9-3-1;/h1-3,8H,4-5H2;1H
• InChIKey: OLSODEICZBRTGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 147739-88-6
• MDL Number: MFCD09835502
• PubChem SID: 162030263
• PubChem CID: 18953643

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3436458
• LogD (pH = 7.4): -0.6094821
• Log P: 0.1466214
• Molar Refractivity: 35.1815 cm^3
• Polarizability: 13.908452 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%