2-chloro-6-(1H-pyrazol-1-yl)pyrazine

• ChemBase ID: 75538
• Molecular Formular: C7H5ClN4
• Molecular Mass: 180.5944
• Monoisotopic Mass: 180.02027386
• SMILES: n1cccn1c1cncc(n1)Cl
• Canonical SMILES: Clc1cncc(n1)n1cccn1
• InChI: InChI=1S/C7H5ClN4/c8-6-4-9-5-7(11-6)12-3-1-2-10-12/h1-5H
• InChIKey: WGFZJZXNZJZULL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(1H-pyrazol-1-yl)pyrazine
• IUPAC Traditional name: 2-chloro-6-(pyrazol-1-yl)pyrazine
• Synonyms: 2-chloro-6-(1H-pyrazol-1-yl)pyrazine; 2-Chloro-6-(1H-pyrazol-1-yl)pyrazine 95%

Database IDs

• CAS Number: 642459-09-4
• MDL Number: MFCD09800958
• PubChem SID: 162040456
• PubChem CID: 10035227

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0423625
• LogD (pH = 7.4): 1.0423983
• Log P: 1.0423988
• Molar Refractivity: 46.2855 cm^3
• Polarizability: 16.953436 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 1.396

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95%; 98%