8-chloro-[1,2,4]triazolo[4,3-a]pyrazine

• ChemBase ID: 67034
• Molecular Formular: C5H3ClN4
• Molecular Mass: 154.55712
• Monoisotopic Mass: 154.0046238
• SMILES: c12c(nccn1cnn2)Cl
• Canonical SMILES: Clc1nccn2c1nnc2
• InChI: InChI=1S/C5H3ClN4/c6-4-5-9-8-3-10(5)2-1-7-4/h1-3H
• InChIKey: VKZJRJVVFDDJKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-[1,2,4]triazolo[4,3-a]pyrazine
• IUPAC Traditional name: 8-chloro-[1,2,4]triazolo[4,3-a]pyrazine
• Synonyms: 8-chloro-[1,2,4]triazolo[4,3-a]pyrazine; 8-Chloro-1,2,4-triazolo[4,3-a]pyrazine; 8-Chloro[1,2,4]triazolo[4,3-a]pyrazine

Database IDs

• CAS Number: 68774-77-6
• MDL Number: MFCD08272086
• PubChem SID: 162032770
• PubChem CID: 12582612

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.594414
• LogD (pH = 7.4): -0.59435356
• Log P: -0.5943528
• Molar Refractivity: 39.8618 cm^3
• Polarizability: 13.593859 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C; 215-220 °C
• Hydrophobicity(logP): 0.134

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C5H3ClN4

DETAILS

Sigma Aldrich - 740667

Packaging
1 g in glass bottle