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

• ChemBase ID: 23801
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: c12c([nH]cc1)nccc2Cl
• Canonical SMILES: Clc1ccnc2c1cc[nH]2
• InChI: InChI=1S/C7H5ClN2/c8-6-2-4-10-7-5(6)1-3-9-7/h1-4H,(H,9,10)
• InChIKey: HNTZVGMWXCFCTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 4-chloro-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 4-Chloro-1H-pyrrolo[2,3-b]pyridine; 4-Chloro-7-azaindole; 4-Chloro-7-azaindole; 4-Chloro-1H-pyrrolo[2,3-b]pyridine; 4-氯-1H-吡咯并[2,3-b]吡啶; 4-氯-7-氮杂吲哚

Database IDs

• CAS Number: 55052-28-3
• MDL Number: MFCD08272232
• PubChem SID: 160987108
• PubChem CID: 11389493

CALCULATED PROPERTIES

• Acid pKa: 14.575328
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8235278
• LogD (pH = 7.4): 1.8258128
• Log P: 1.8258421
• Molar Refractivity: 39.745 cm^3
• Polarizability: 15.851231 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176 °C; 174-176°C; 176 - 181°C; 176-181 °C; 176-181°C; 176-181°C
• Hydrophobicity(logP): 1.972

Safety Information

• Storage Warning: IRRITANT; Toxic/Irritant/Light Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39-60; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: >95%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C7H5ClN2

DETAILS

Sigma Aldrich - 696218

Packaging
1 g in glass bottle
250 mg in glass bottle

Toronto Research Chemicals - C364500

A useful intermediate for drug discovery research.

REFERENCES

• Caldwell, J., et al.: Tet. Lett., 48, 1527 (2007)