3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoic acid

• ChemBase ID: 30608
• Molecular Formular: C10H12N4O2
• Molecular Mass: 220.22788
• Monoisotopic Mass: 220.09602564
• SMILES: c12n(c(c(c(n1)C)CCC(=O)O)C)ncn2
• Canonical SMILES: OC(=O)CCc1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C10H12N4O2/c1-6-8(3-4-9(15)16)7(2)14-10(13-6)11-5-12-14/h5H,3-4H2,1-2H3,(H,15,16)
• InChIKey: NWSSSDXVQWXROX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 842955-63-9
• MDL Number: MFCD06010510
• PubChem SID: 160993915
• PubChem CID: 1092114

CALCULATED PROPERTIES

• Acid pKa: 3.7988327
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0776534
• LogD (pH = 7.4): -2.6371784
• Log P: 0.625801
• Molar Refractivity: 69.2547 cm^3
• Polarizability: 21.161493 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Partition Coefficient: -0.892
• Hydrophobicity(logP): 0.56

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%