5-azanidyl-3-(3-chloro-2-methylphenyl)-1,2,3$l^{5},4-oxatriazol-3-ylium

• ChemBase ID: 105336
• Molecular Formular: C8H7ClN4O
• Molecular Mass: 210.62038
• Monoisotopic Mass: 210.03083854
• SMILES: Cc1c(cccc1Cl)[n+]1noc([NH-])n1
• Canonical SMILES: [NH-]c1on[n+](n1)c1cccc(c1C)Cl
• InChI: InChI=1S/C8H7ClN4O/c1-5-6(9)3-2-4-7(5)13-11-8(10)14-12-13/h2-4H,1H3,(H-,10,11,12)
• InChIKey: HAZQRIIGBDHDBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-azanidyl-3-(3-chloro-2-methylphenyl)-1,2,3$l^{5},4-oxatriazol-3-ylium
• IUPAC Traditional name: 5-azanidyl-3-(3-chloro-2-methylphenyl)-1,2,3$l^{5},4-oxatriazol-3-ylium
• Synonyms: 5-Amino-3-(3-chloro-2-methylphenyl)-1,2,3,4-Oxatriazolium chloride; GEA 5024

Database IDs

• CAS Number: 144575-27-9
• PubChem SID: 162092549
• PubChem CID: 10398219

CALCULATED PROPERTIES

• Acid pKa: 5.738257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7763339
• LogD (pH = 7.4): 1.1934949
• Log P: -0.672743
• Molar Refractivity: 72.171196 cm^3
• Polarizability: 19.638958 Å^3
• Polar Surface Area: 63.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187-189°C

Safety Information

• Storage Condition: 2-8°C

DETAILS

MP Biomedicals - 02159817

A water soluble, stable nitric oxide (NO) donor.