4-chloro-3-iodo-1H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 69259
• Molecular Formular: C6H3ClIN3
• Molecular Mass: 279.46559
• Monoisotopic Mass: 278.90602279
• SMILES: c1(c2c(ccn1)[nH]nc2I)Cl
• Canonical SMILES: Clc1nccc2c1c(I)n[nH]2
• InChI: InChI=1S/C6H3ClIN3/c7-5-4-3(1-2-9-5)10-11-6(4)8/h1-2H,(H,10,11)
• InChIKey: PBVPGWHQJRFJQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-iodo-1H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 4-chloro-3-iodo-1H-pyrazolo[4,3-c]pyridine
• Synonyms: 4-Chloro-3-iodo-1H-pyrazolo[4,3-c]pyridine

Database IDs

• CAS Number: 1186647-69-7
• MDL Number: MFCD16877655
• PubChem SID: 162034986
• PubChem CID: 53249936

CALCULATED PROPERTIES

• Acid pKa: 8.177846
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8625867
• LogD (pH = 7.4): 1.7991544
• Log P: 1.8643892
• Molar Refractivity: 52.8529 cm^3
• Polarizability: 21.044117 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%