5-methyl-[1,2,3,4]tetrazolo[1,5-a]pyrimidin-7-ol

• ChemBase ID: 111952
• Molecular Formular: C5H5N5O
• Molecular Mass: 151.1261
• Monoisotopic Mass: 151.04940981
• SMILES: Cc1nc2nnnn2c(O)c1
• Canonical SMILES: Cc1cc(O)n2c(n1)nnn2
• InChI: InChI=1S/C5H5N5O/c1-3-2-4(11)10-5(6-3)7-8-9-10/h2,11H,1H3
• InChIKey: LSWDNLDYKNRURG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-[1,2,3,4]tetrazolo[1,5-a]pyrimidin-7-ol
• IUPAC Traditional name: 5-methyl-[1,2,3,4]tetrazolo[1,5-a]pyrimidin-7-ol
• Synonyms: 5-HYDROXY-7-METHYL-1,2,3,8-TETRAAZOLIDOLIZINE

Database IDs

• PubChem SID: 162106640
• PubChem CID: 246914

CALCULATED PROPERTIES

• Acid pKa: 7.4877515
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.23310015
• LogD (pH = 7.4): -0.29651722
• Log P: -0.23222607
• Molar Refractivity: 48.8297 cm^3
• Polarizability: 13.17463 Å^3
• Polar Surface Area: 76.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05221937

MP Biomedicals Rare Chemical collection