4,5-dichloro-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 44940
• Molecular Formular: C7H4Cl2N2
• Molecular Mass: 187.02606
• Monoisotopic Mass: 185.9751535
• SMILES: c1(cnc2c(c1Cl)cc[nH]2)Cl
• Canonical SMILES: Clc1cnc2c(c1Cl)cc[nH]2
• InChI: InChI=1S/C7H4Cl2N2/c8-5-3-11-7-4(6(5)9)1-2-10-7/h1-3H,(H,10,11)
• InChIKey: JCLZDOZRYOFSNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 4,5-dichloro-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 4,5-Dichloro-1H-pyrrolo[2,3-b]pyridine; 4,5-Dichloro-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 1142192-58-2
• MDL Number: MFCD12401653
• PubChem SID: 162049703
• PubChem CID: 46737902

CALCULATED PROPERTIES

• Log P: 2.4298868
• Molar Refractivity: 44.5498 cm^3
• Polarizability: 17.787722 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 14.2856455
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4298472
• LogD (pH = 7.4): 2.4298863

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C7H4Cl2N2

DETAILS

Sigma Aldrich - ADE001014

Other Notes
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