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

• ChemBase ID: 64704
• Molecular Formular: C7H8Cl2N2
• Molecular Mass: 191.05782
• Monoisotopic Mass: 190.00645363
• SMILES: c1cc2c(c(n1)Cl)CCN2.Cl
• Canonical SMILES: Clc1nccc2c1CCN2.Cl
• InChI: InChI=1S/C7H7ClN2.ClH/c8-7-5-1-3-9-6(5)2-4-10-7;/h2,4,9H,1,3H2;1H
• InChIKey: MZEGJBRWXZDWNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 494767-29-2
• MDL Number: MFCD14586358
• PubChem SID: 162030443
• PubChem CID: 53438255

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9008102
• LogD (pH = 7.4): 1.0893834
• Log P: 1.0924618
• Molar Refractivity: 43.2706 cm^3
• Polarizability: 15.387349 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%