5-chloro-3-nitro-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 43436
• Molecular Formular: C7H4ClN3O2
• Molecular Mass: 197.57856
• Monoisotopic Mass: 196.99920406
• SMILES: c1c(cnc2c1c(c[nH]2)[N+](=O)[O-])Cl
• Canonical SMILES: [O-][N+](=O)c1c[nH]c2c1cc(Cl)cn2
• InChI: InChI=1S/C7H4ClN3O2/c8-4-1-5-6(11(12)13)3-10-7(5)9-2-4/h1-3H,(H,9,10)
• InChIKey: DEZAIQUWOITSPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-nitro-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 5-chloro-3-nitro-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 5-Chloro-3-nitro-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 1033463-33-0
• MDL Number: MFCD10758085
• PubChem SID: 162048199
• PubChem CID: 25918920

CALCULATED PROPERTIES

• Acid pKa: 10.937518
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.765806
• LogD (pH = 7.4): 1.765704
• Log P: 1.7658263
• Molar Refractivity: 47.0697 cm^3
• Polarizability: 17.819792 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 255 °C; 254-255°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%