tert-butyl 4-methylpyrimidine-2-carboxylate

• ChemBase ID: 292614
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: Cc1ccnc(n1)C(=O)OC(C)(C)C
• Canonical SMILES: Cc1ccnc(n1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H14N2O2/c1-7-5-6-11-8(12-7)9(13)14-10(2,3)4/h5-6H,1-4H3
• InChIKey: ZCERAALDGRCHNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-methylpyrimidine-2-carboxylate
• IUPAC Traditional name: tert-butyl 4-methylpyrimidine-2-carboxylate
• Synonyms: tert-Butyl 4-methylpyrimidine-2-carboxylate

Database IDs

• CAS Number: 446313-59-3
• PubChem SID: 180678145
• PubChem CID: 70701018

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5125223
• LogD (pH = 7.4): 1.5125244
• Log P: 1.5125244
• Molar Refractivity: 52.8056 cm^3
• Polarizability: 20.278198 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%