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

• ChemBase ID: 63459
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: c1c2c(cncc2Cl)[nH]c1
• Canonical SMILES: Clc1cncc2c1cc[nH]2
• InChI: InChI=1S/C7H5ClN2/c8-6-3-9-4-7-5(6)1-2-10-7/h1-4,10H
• InChIKey: UMYWTYDKYPYCGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1188313-15-6
• MDL Number: MFCD16657181
• PubChem SID: 162029198
• PubChem CID: 46856433

CALCULATED PROPERTIES

• Acid pKa: 13.553488
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4491566
• LogD (pH = 7.4): 1.4582621
• Log P: 1.4583801
• Molar Refractivity: 39.7924 cm^3
• Polarizability: 16.535257 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: >95%; 95+%