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

• ChemBase ID: 63754
• Molecular Formular: C7H5IN2
• Molecular Mass: 244.03247
• Monoisotopic Mass: 243.94974617
• SMILES: [nH]1cc(c2c1cncc2)I
• Canonical SMILES: Ic1c[nH]c2c1ccnc2
• InChI: InChI=1S/C7H5IN2/c8-6-3-10-7-4-9-2-1-5(6)7/h1-4,10H
• InChIKey: JCBUTJANQMHZJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 956003-24-0
• MDL Number: MFCD10699183
• PubChem SID: 162029493
• PubChem CID: 37818505

CALCULATED PROPERTIES

• Acid pKa: 13.296889
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7653195
• LogD (pH = 7.4): 1.7830474
• Log P: 1.7832799
• Molar Refractivity: 48.3501 cm^3
• Polarizability: 19.716112 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

Product Information

• Purity: 98%