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

• ChemBase ID: 23878
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: c1cnc(c2c1[nH]cc2)Cl
• Canonical SMILES: Clc1nccc2c1cc[nH]2
• InChI: InChI=1S/C7H5ClN2/c8-7-5-1-3-9-6(5)2-4-10-7/h1-4,9H
• InChIKey: NGRAFQOJLPCUNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1H-pyrrolo[3,2-c]pyridine
• IUPAC Traditional name: 4-chloro-1H-pyrrolo[3,2-c]pyridine
• Synonyms: 4-Chloro-1H-pyrrolo[3,2-c]pyridine; 4-Chloro-1H-pyrrolo[3,2-c]pyridine; 4-Chloro-5-azaindole; 4-Chloro-1H-pyrrolo[3,2-c]pyridine

Database IDs

• CAS Number: 60290-21-3
• MDL Number: MFCD07781160
• PubChem SID: 160987185
• PubChem CID: 14114384

CALCULATED PROPERTIES

• Acid pKa: 13.53878
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6368123
• LogD (pH = 7.4): 1.6780038
• Log P: 1.6785573
• Molar Refractivity: 40.8537 cm^3
• Polarizability: 16.57923 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C7H5ClN2

DETAILS

Sigma Aldrich - ADE000994

Other Notes
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