methyl 3-[(2-chloropyrimidin-4-yl)oxy]benzoate

• ChemBase ID: 274638
• Molecular Formular: C12H9ClN2O3
• Molecular Mass: 264.66446
• Monoisotopic Mass: 264.03016984
• SMILES: n1c(nccc1Oc1cc(C(=O)OC)ccc1)Cl
• Canonical SMILES: COC(=O)c1cccc(c1)Oc1ccnc(n1)Cl
• InChI: InChI=1S/C12H9ClN2O3/c1-17-11(16)8-3-2-4-9(7-8)18-10-5-6-14-12(13)15-10/h2-7H,1H3
• InChIKey: HSJIHWUKSHZZQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2-chloropyrimidin-4-yl)oxy]benzoate
• IUPAC Traditional name: methyl 3-[(2-chloropyrimidin-4-yl)oxy]benzoate
• Synonyms: methyl 3-[(2-chloropyrimidin-4-yl)oxy]benzoate

Database IDs

• MDL Number: MFCD18838922
• PubChem SID: 164330548
• PubChem CID: 54593295

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0565066
• LogD (pH = 7.4): 3.0565076
• Log P: 3.0565076
• Molar Refractivity: 66.8005 cm^3
• Polarizability: 25.354 Å^3
• Polar Surface Area: 61.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 2.506

Product Information

• Purity: 95%