2-{3,7-dimethyl-5-oxo-5H,8H-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl}acetic acid

• ChemBase ID: 18580
• Molecular Formular: C9H10N4O3
• Molecular Mass: 222.2007
• Monoisotopic Mass: 222.0752902
• SMILES: n12c(nnc2C)[nH]c(c(c1=O)CC(=O)O)C
• Canonical SMILES: OC(=O)Cc1c(C)[nH]c2n(c1=O)c(C)nn2
• InChI: InChI=1S/C9H10N4O3/c1-4-6(3-7(14)15)8(16)13-5(2)11-12-9(13)10-4/h3H2,1-2H3,(H,10,12)(H,14,15)
• InChIKey: GLFFVDKRQIEDRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3,7-dimethyl-5-oxo-5H,8H-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl}acetic acid
• IUPAC Traditional name: {3,7-dimethyl-5-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl}acetic acid
• Synonyms: (3,7-Dimethyl-5-oxo-5,8-dihydro[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)acetic acid; (3,7-Dimethyl-5-oxo-5,8-dihydro-[1,2,4]triazolo-[4,3-a]pyrimidin-6-yl)-acetic acid

Database IDs

• MDL Number: MFCD08144846
• PubChem SID: 160981887
• PubChem CID: 6502031

CALCULATED PROPERTIES

• Acid pKa: 3.523799
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.8064063
• LogD (pH = 7.4): -4.205956
• Log P: -0.8375653
• Molar Refractivity: 57.4138 cm^3
• Polarizability: 19.983746 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.18

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%