[1,2,3,4]tetrazolo[1,5-a]quinoxalin-4-amine

• ChemBase ID: 231331
• Molecular Formular: C8H6N6
• Molecular Mass: 186.17344
• Monoisotopic Mass: 186.06539422
• SMILES: n12c(c(nc3c2cccc3)N)nnn1
• Canonical SMILES: Nc1nc2ccccc2n2c1nnn2
• InChI: InChI=1S/C8H6N6/c9-7-8-11-12-13-14(8)6-4-2-1-3-5(6)10-7/h1-4H,(H2,9,10)
• InChIKey: JHENZOJHAIBHFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1,2,3,4]tetrazolo[1,5-a]quinoxalin-4-amine
• IUPAC Traditional name: [1,2,3,4]tetrazolo[1,5-a]quinoxalin-4-amine
• Synonyms: 1,2,3,5,9b-Pentaaza-cyclopenta[a]naphthalen-4-ylamine

Database IDs

• CAS Number: 61148-29-6
• MDL Number: MFCD01105255
• PubChem SID: 164287241
• PubChem CID: 2388920

CALCULATED PROPERTIES

• Acid pKa: 16.609278
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7555199
• LogD (pH = 7.4): 0.7555199
• Log P: 0.7555199
• Molar Refractivity: 62.9635 cm^3
• Polarizability: 19.294453 Å^3
• Polar Surface Area: 81.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 289 - 291°C
• Hydrophobicity(logP): 0.804

Product Information

• Purity: 95%