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

• ChemBase ID: 67746
• Molecular Formular: C7H10Cl2N2
• Molecular Mass: 193.0737
• Monoisotopic Mass: 192.02210369
• SMILES: c12c(cccn1)CNC2.Cl.Cl
• Canonical SMILES: c1cnc2c(c1)CNC2.Cl.Cl
• InChI: InChI=1S/C7H8N2.2ClH/c1-2-6-4-8-5-7(6)9-3-1;;/h1-3,8H,4-5H2;2*1H
• InChIKey: FZBCVKVGLQRBHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 147740-02-1
• MDL Number: MFCD09607967
• PubChem SID: 162033481
• PubChem CID: 23503616

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; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%