methyl 7-tert-butyl-5-chloroimidazo[1,2-a]pyrimidine-2-carboxylate

• ChemBase ID: 281314
• Molecular Formular: C12H14ClN3O2
• Molecular Mass: 267.71146
• Monoisotopic Mass: 267.07745438
• SMILES: n12c(nc(c2)C(=O)OC)nc(cc1Cl)C(C)(C)C
• Canonical SMILES: COC(=O)c1cn2c(n1)nc(cc2Cl)C(C)(C)C
• InChI: InChI=1S/C12H14ClN3O2/c1-12(2,3)8-5-9(13)16-6-7(10(17)18-4)14-11(16)15-8/h5-6H,1-4H3
• InChIKey: CDXMFACTZJSMOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-tert-butyl-5-chloroimidazo[1,2-a]pyrimidine-2-carboxylate
• IUPAC Traditional name: methyl 7-tert-butyl-5-chloroimidazo[1,2-a]pyrimidine-2-carboxylate
• Synonyms: methyl 7-tert-butyl-5-chloroimidazo[1,2-a]pyrimidine-2-carboxylate

Database IDs

• MDL Number: MFCD11858152
• PubChem SID: 180666845
• PubChem CID: 39872058

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2464435
• LogD (pH = 7.4): 2.2465823
• Log P: 2.2465842
• Molar Refractivity: 69.5427 cm^3
• Polarizability: 26.098291 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.447

Product Information

• Purity: 95%