2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 88560
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: n12nc(cc1ncc(c2C)C(=O)O)C
• Canonical SMILES: Cc1c(cnc2n1nc(c2)C)C(=O)O
• InChI: InChI=1S/C9H9N3O2/c1-5-3-8-10-4-7(9(13)14)6(2)12(8)11-5/h3-4H,1-2H3,(H,13,14)
• InChIKey: CACYYYIWDACOAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
• Synonyms: 2,7-Dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid; 2,7-Dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid; 2,7-二甲基吡唑(1,5-a)嘧啶-6-羧酸

Database IDs

• CAS Number: 175201-51-1
• MDL Number: MFCD00067901
• PubChem SID: 162075486
• PubChem CID: 2736303

CALCULATED PROPERTIES

• Acid pKa: 3.5162537
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3697813
• LogD (pH = 7.4): -2.739784
• Log P: 0.42185554
• Molar Refractivity: 60.771 cm^3
• Polarizability: 18.310308 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245-247°C; ca 250°C dec.
• Hydrophobicity(logP): 1.462

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%