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

• ChemBase ID: 65649
• Molecular Formular: C7H4ClIN2
• Molecular Mass: 278.47753
• Monoisotopic Mass: 277.91077382
• SMILES: n1ccc2c(c1Cl)c(c[nH]2)I
• Canonical SMILES: Ic1c[nH]c2c1c(Cl)ncc2
• InChI: InChI=1S/C7H4ClIN2/c8-7-6-4(9)3-11-5(6)1-2-10-7/h1-3,11H
• InChIKey: ZLDNJKJGGOYQER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1190313-39-3
• MDL Number: MFCD12963261
• PubChem SID: 162031388
• PubChem CID: 53412839

CALCULATED PROPERTIES

• Acid pKa: 12.201273
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5989912
• LogD (pH = 7.4): 2.6073868
• Log P: 2.6075017
• Molar Refractivity: 54.2162 cm^3
• Polarizability: 21.752323 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false