5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid

• ChemBase ID: 10804
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: c12n(nc(c1)C(=O)O)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)O
• InChI: InChI=1S/C9H9N3O2/c1-5-3-6(2)12-8(10-5)4-7(11-12)9(13)14/h3-4H,1-2H3,(H,13,14)
• InChIKey: NJJMZMNKPOVXQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC Traditional name: 5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• Synonyms: 5,7-Dimethylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid; 2-Carboxy-5,7-dimethylpyrazolo[1,5-a]pyrimidine

Database IDs

• CAS Number: 300691-07-0
• MDL Number: MFCD00461394
• PubChem SID: 160974111
• PubChem CID: 709095

CALCULATED PROPERTIES

• Acid pKa: 3.1360972
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3118715
• LogD (pH = 7.4): -2.4290388
• Log P: 1.0273373
• Molar Refractivity: 60.399 cm^3
• Polarizability: 18.319813 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.398

Safety Information

• Storage Warning: Harmful/Irritant/Hygroscopic/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%