4-chloro-6-(methoxymethyl)pyrimidine

• ChemBase ID: 238393
• Molecular Formular: C6H7ClN2O
• Molecular Mass: 158.58558
• Monoisotopic Mass: 158.02469053
• SMILES: n1c(cc(nc1)COC)Cl
• Canonical SMILES: COCc1cc(Cl)ncn1
• InChI: InChI=1S/C6H7ClN2O/c1-10-3-5-2-6(7)9-4-8-5/h2,4H,3H2,1H3
• InChIKey: QOOQUMTZWQEHTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(methoxymethyl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-(methoxymethyl)pyrimidine
• Synonyms: 4-chloro-6-(methoxymethyl)pyrimidine

Database IDs

• CAS Number: 3122-84-7
• MDL Number: MFCD16707817
• PubChem SID: 164294303
• PubChem CID: 14306171

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8312041
• LogD (pH = 7.4): 0.8312059
• Log P: 0.83120596
• Molar Refractivity: 39.6333 cm^3
• Polarizability: 14.904985 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.237

Product Information

• Purity: 95%