3-(3-chlorophenyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine dihydrochloride

• ChemBase ID: 29876
• Molecular Formular: C12H14Cl3N3
• Molecular Mass: 306.61866
• Monoisotopic Mass: 305.0253305
• SMILES: C1CNCc2c1n[nH]c2c1cccc(c1)Cl.Cl.Cl
• Canonical SMILES: Clc1cccc(c1)c1[nH]nc2c1CNCC2.Cl.Cl
• InChI: InChI=1S/C12H12ClN3.2ClH/c13-9-3-1-2-8(6-9)12-10-7-14-5-4-11(10)15-16-12;;/h1-3,6,14H,4-5,7H2,(H,15,16);2*1H
• InChIKey: CEYWWYGTBIXSNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine dihydrochloride
• IUPAC Traditional name: 3-(3-chlorophenyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine dihydrochloride
• Synonyms: 3-(3-Chlorophenyl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine dihydrochloride

Database IDs

• MDL Number: MFCD11052320
• PubChem SID: 160993183
• PubChem CID: 43819157

CALCULATED PROPERTIES

• Acid pKa: 13.748491
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9490837
• LogD (pH = 7.4): 0.54074985
• Log P: 2.0767617
• Molar Refractivity: 65.5437 cm^3
• Polarizability: 26.183659 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%