methyl 3-(pyrimidin-4-yl)benzoate

• ChemBase ID: 289635
• Molecular Formular: C12H10N2O2
• Molecular Mass: 214.22
• Monoisotopic Mass: 214.07422757
• SMILES: O=C(OC)c1cccc(c2ncncc2)c1
• Canonical SMILES: COC(=O)c1cccc(c1)c1ccncn1
• InChI: InChI=1S/C12H10N2O2/c1-16-12(15)10-4-2-3-9(7-10)11-5-6-13-8-14-11/h2-8H,1H3
• InChIKey: IUJPGEFKXSUZTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(pyrimidin-4-yl)benzoate
• IUPAC Traditional name: methyl 3-(pyrimidin-4-yl)benzoate
• Synonyms: Methyl 3-(pyrimidin-4-yl)benzoate

Database IDs

• CAS Number: 168619-01-0
• MDL Number: MFCD12402813
• PubChem SID: 180675166
• PubChem CID: 18945467

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0861454
• LogD (pH = 7.4): 2.0862863
• Log P: 2.0862882
• Molar Refractivity: 59.5118 cm^3
• Polarizability: 23.91079 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%