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

• ChemBase ID: 249732
• Molecular Formular: C10H13N5O2
• Molecular Mass: 235.24252
• Monoisotopic Mass: 235.10692468
• SMILES: c12n(c(c(c(n2)C)CCC(=O)O)C)nc(n1)N
• Canonical SMILES: OC(=O)CCc1c(C)nc2n(c1C)nc(n2)N
• InChI: InChI=1S/C10H13N5O2/c1-5-7(3-4-8(16)17)6(2)15-10(12-5)13-9(11)14-15/h3-4H2,1-2H3,(H2,11,14)(H,16,17)
• InChIKey: PDYNQGAMQMTOEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07323325
• PubChem SID: 164305642
• PubChem CID: 4962635

CALCULATED PROPERTIES

• Acid pKa: 3.822631
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2082229
• LogD (pH = 7.4): -2.7778757
• Log P: 0.4756611
• Molar Refractivity: 73.9011 cm^3
• Polarizability: 22.321344 Å^3
• Polar Surface Area: 106.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 0.475

Product Information

• Purity: 95%