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

• ChemBase ID: 18256
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: c12n(c(c(c(n1)C)CCC(=O)O)C)nc(c2)C
• Canonical SMILES: OC(=O)CCc1c(C)nc2n(c1C)nc(c2)C
• InChI: InChI=1S/C12H15N3O2/c1-7-6-11-13-8(2)10(4-5-12(16)17)9(3)15(11)14-7/h6H,4-5H2,1-3H3,(H,16,17)
• InChIKey: AHYIJUKMQAHZNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl}propanoic acid
• IUPAC Traditional name: 3-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl}propanoic acid
• Synonyms: 3-(2,5,7-Trimethyl-pyrazolo[1,5-a]pyrimidin-6-yl)-propionic acid; 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoic acid

Database IDs

• CAS Number: 851116-09-1
• MDL Number: MFCD06655785
• PubChem SID: 160981563
• PubChem CID: 4962359

CALCULATED PROPERTIES

• Acid pKa: 4.048752
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.29177436
• LogD (pH = 7.4): -1.9487916
• Log P: 1.0407069
• Molar Refractivity: 74.0149 cm^3
• Polarizability: 23.740795 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 - 262°C
• Hydrophobicity(logP): 1.897

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%