4-chloro-[1,2,4]triazolo[4,3-a]quinoxaline

• ChemBase ID: 30135
• Molecular Formular: C9H5ClN4
• Molecular Mass: 204.6158
• Monoisotopic Mass: 204.02027386
• SMILES: c12n(c3c(nc1Cl)cccc3)cnn2
• Canonical SMILES: Clc1nc2ccccc2n2c1nnc2
• InChI: InChI=1S/C9H5ClN4/c10-8-9-13-11-5-14(9)7-4-2-1-3-6(7)12-8/h1-5H
• InChIKey: NLAAGSHTVZHFTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 62603-54-7
• MDL Number: MFCD00140798
• PubChem SID: 160993442
• PubChem CID: 1126118

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.81035167
• LogD (pH = 7.4): 0.8103751
• Log P: 0.8103754
• Molar Refractivity: 55.8175 cm^3
• Polarizability: 20.991728 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 288 - 291 °C

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%