ethyl 5-chloropyrazolo[1,5-a]quinazoline-3-carboxylate

• ChemBase ID: 84555
• Molecular Formular: C13H10ClN3O2
• Molecular Mass: 275.6904
• Monoisotopic Mass: 275.04615426
• SMILES: n12c(c(cn1)C(=O)OCC)nc(c1c2cccc1)Cl
• Canonical SMILES: CCOC(=O)c1cnn2c1nc(Cl)c1c2cccc1
• InChI: InChI=1S/C13H10ClN3O2/c1-2-19-13(18)9-7-15-17-10-6-4-3-5-8(10)11(14)16-12(9)17/h3-7H,2H2,1H3
• InChIKey: BIJDJCYFVGJPAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-chloropyrazolo[1,5-a]quinazoline-3-carboxylate
• IUPAC Traditional name: ethyl 5-chloropyrazolo[1,5-a]quinazoline-3-carboxylate
• Synonyms: ethyl 5-chloropyrazolo[1,5-a]quinazoline-3-carboxylate; ethyl 8-chloro-2,3,7-triazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,7,10,12-hexaene-5-carboxylate

Database IDs

• CAS Number: 174842-56-9
• MDL Number: MFCD00173942
• PubChem SID: 162071671
• PubChem CID: 2782204

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.8563569
• LogD (pH = 7.4): 2.8563573
• Log P: 2.8563573
• Molar Refractivity: 82.7413 cm^3
• Polarizability: 28.124075 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 3.378

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%