1H,2H,3H-pyrrolo[3,4-c]pyridine hydrochloride

• ChemBase ID: 64560
• Molecular Formular: C7H9ClN2
• Molecular Mass: 156.61276
• Monoisotopic Mass: 156.04542598
• SMILES: N1Cc2c(C1)ccnc2.Cl
• Canonical SMILES: c1ncc2c(c1)CNC2.Cl
• InChI: InChI=1S/C7H8N2.ClH/c1-2-8-4-7-5-9-3-6(1)7;/h1-2,4,9H,3,5H2;1H
• InChIKey: PDMGKSJRAQJZDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H-pyrrolo[3,4-c]pyridine hydrochloride
• IUPAC Traditional name: 1H,2H,3H-pyrrolo[3,4-c]pyridine hydrochloride
• Synonyms: 2,3-Dihydro-1H-pyrrolo[3,4-c]pyridine hydrochloride

Database IDs

• CAS Number: 6000-50-6; 651558-58-6
• MDL Number: MFCD08273906
• PubChem SID: 162030299
• PubChem CID: 18953645

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9384012
• LogD (pH = 7.4): -1.417631
• Log P: 0.06514952
• Molar Refractivity: 35.7037 cm^3
• Polarizability: 13.9073515 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+%