5-chloro-2-methoxypyrimidine

• ChemBase ID: 114780
• Molecular Formular: C5H5ClN2O
• Molecular Mass: 144.559
• Monoisotopic Mass: 144.00904047
• SMILES: c1(ncc(cn1)Cl)OC
• Canonical SMILES: COc1ncc(cn1)Cl
• InChI: InChI=1S/C5H5ClN2O/c1-9-5-7-2-4(6)3-8-5/h2-3H,1H3
• InChIKey: GJNGJHZIOYFEOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methoxypyrimidine
• IUPAC Traditional name: 5-chloro-2-methoxypyrimidine
• Synonyms: 5-Chloro-2-methoxy-pyrimidine; 5-CHLORO-2-METHOXYPYRIMIDINE

Database IDs

• CAS Number: 38373-44-3
• MDL Number: MFCD07440091
• PubChem SID: 162099770
• PubChem CID: 142258

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1748941
• LogD (pH = 7.4): 1.1748949
• Log P: 1.1748949
• Molar Refractivity: 33.9363 cm^3
• Polarizability: 13.042331 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.443

Product Information

• Purity: 95+%; 98%