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

• ChemBase ID: 240898
• Molecular Formular: C9H11N5O2
• Molecular Mass: 221.21594
• Monoisotopic Mass: 221.09127462
• SMILES: n12c(nc(c(c1C)CCC(=O)O)C)nnn2
• Canonical SMILES: OC(=O)CCc1c(C)nc2n(c1C)nnn2
• InChI: InChI=1S/C9H11N5O2/c1-5-7(3-4-8(15)16)6(2)14-9(10-5)11-12-13-14/h3-4H2,1-2H3,(H,15,16)
• InChIKey: ADVLGJJDWHXEDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09806733
• PubChem SID: 164296808
• PubChem CID: 18071934

CALCULATED PROPERTIES

• Acid pKa: 3.7897098
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4482105
• LogD (pH = 7.4): -3.0031524
• Log P: 0.2639265
• Molar Refractivity: 68.6538 cm^3
• Polarizability: 20.362051 Å^3
• Polar Surface Area: 93.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): -0.17

Product Information

• Purity: 95%