methyl 6-bromopyrazolo[1,5-a]pyrimidine-2-carboxylate

• ChemBase ID: 51909
• Molecular Formular: C8H6BrN3O2
• Molecular Mass: 256.05614
• Monoisotopic Mass: 254.96433845
• SMILES: n12c(cc(n1)C(=O)OC)ncc(c2)Br
• Canonical SMILES: COC(=O)c1cc2n(n1)cc(cn2)Br
• InChI: InChI=1S/C8H6BrN3O2/c1-14-8(13)6-2-7-10-3-5(9)4-12(7)11-6/h2-4H,1H3
• InChIKey: QWQDSBMSESLQEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-bromopyrazolo[1,5-a]pyrimidine-2-carboxylate
• IUPAC Traditional name: methyl 6-bromopyrazolo[1,5-a]pyrimidine-2-carboxylate
• Synonyms: Methyl 6-bromopyrazolo[1,5-a]pyrimidine-2-carboxylate

Database IDs

• CAS Number: 1005209-40-4
• MDL Number: MFCD16890139
• PubChem SID: 162056672
• PubChem CID: 49757483

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6110524
• LogD (pH = 7.4): 1.6110525
• Log P: 1.6110525
• Molar Refractivity: 63.0497 cm^3
• Polarizability: 19.88776 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238 (dec) °C; 236-238°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%