ethyl 6-bromopyrazolo[1,5-a]pyrimidine-3-carboxylate

• ChemBase ID: 88653
• Molecular Formular: C9H8BrN3O2
• Molecular Mass: 270.08272
• Monoisotopic Mass: 268.97998851
• SMILES: n1cc(cn2c1c(C(=O)OCC)cn2)Br
• Canonical SMILES: CCOC(=O)c1cnn2c1ncc(c2)Br
• InChI: InChI=1S/C9H8BrN3O2/c1-2-15-9(14)7-4-12-13-5-6(10)3-11-8(7)13/h3-5H,2H2,1H3
• InChIKey: PZZTXIWJXOMKEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-bromopyrazolo[1,5-a]pyrimidine-3-carboxylate
• IUPAC Traditional name: ethyl 6-bromopyrazolo[1,5-a]pyrimidine-3-carboxylate
• Synonyms: 6-Bromo-3-(ethoxycarbonyl)pyrazolo[1,5-a]pyrimidine; Ethyl 6-bromopyrazolo[1,5-a]pyrimidine-3-carboxylate; Ethyl 6-bromopyrazolo[1,5-a]pyrimidine-3-carboxylate; 6-Bromopyrazolo[1,5-a]pyrimidine-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 1027511-41-6
• MDL Number: MFCD10574908
• PubChem SID: 162075574
• PubChem CID: 45073325

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.782008
• LogD (pH = 7.4): 1.7820101
• Log P: 1.7820102
• Molar Refractivity: 68.1703 cm^3
• Polarizability: 21.682833 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C; 144-146°C
• Hydrophobicity(logP): 1.844

Safety Information

• Storage Warning: Harmful/Irritant; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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%; 98%