2-{dimethyl-[1,2,3,4]tetrazolo[1,5-a]pyrimidin-6-yl}acetic acid

• ChemBase ID: 241310
• Molecular Formular: C8H9N5O2
• Molecular Mass: 207.18936
• Monoisotopic Mass: 207.07562455
• SMILES: n12c(nc(c(c1C)CC(=O)O)C)nnn2
• Canonical SMILES: OC(=O)Cc1c(C)nc2n(c1C)nnn2
• InChI: InChI=1S/C8H9N5O2/c1-4-6(3-7(14)15)5(2)13-8(9-4)10-11-12-13/h3H2,1-2H3,(H,14,15)
• InChIKey: FOYXMSZLKKYNDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{dimethyl-[1,2,3,4]tetrazolo[1,5-a]pyrimidin-6-yl}acetic acid
• IUPAC Traditional name: {dimethyl-[1,2,3,4]tetrazolo[1,5-a]pyrimidin-6-yl}acetic acid
• Synonyms: 2-{dimethyl-[1,2,3,4]tetrazolo[1,5-a]pyrimidin-6-yl}acetic acid

Database IDs

• MDL Number: MFCD09803773
• PubChem SID: 164297220
• PubChem CID: 18073156

CALCULATED PROPERTIES

• Acid pKa: 3.5936024
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0821743
• LogD (pH = 7.4): -3.5259047
• Log P: -0.18064216
• Molar Refractivity: 64.0528 cm^3
• Polarizability: 18.546558 Å^3
• Polar Surface Area: 93.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.659

Product Information

• Purity: 95%