8-methyl-5H,6H-[1,2,3,4]tetrazolo[1,5-c]quinazolin-5-one

• ChemBase ID: 287632
• Molecular Formular: C9H7N5O
• Molecular Mass: 201.18478
• Monoisotopic Mass: 201.06505987
• SMILES: O=c1[nH]c2c(ccc(C)c2)c2nnnn12
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)n1c2nnn1
• InChI: InChI=1S/C9H7N5O/c1-5-2-3-6-7(4-5)10-9(15)14-8(6)11-12-13-14/h2-4H,1H3,(H,10,15)
• InChIKey: ITSUZSOKYXIKNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-5H,6H-[1,2,3,4]tetrazolo[1,5-c]quinazolin-5-one
• IUPAC Traditional name: 8-methyl-6H-[1,2,3,4]tetrazolo[1,5-c]quinazolin-5-one
• Synonyms: 8-Methyltetrazolo[1,5-c]quinazolin-5(6H)-one

Database IDs

• CAS Number: 54013-08-0
• PubChem SID: 180673163
• PubChem CID: 37819180

CALCULATED PROPERTIES

• Acid pKa: 10.301583
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2024164
• LogD (pH = 7.4): 1.2019056
• Log P: 1.2024229
• Molar Refractivity: 66.8055 cm^3
• Polarizability: 19.7682 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%