4-chloro-6-methoxypyrimidine

• ChemBase ID: 64168
• Molecular Formular: C5H5ClN2O
• Molecular Mass: 144.559
• Monoisotopic Mass: 144.00904047
• SMILES: n1c(cc(nc1)OC)Cl
• Canonical SMILES: COc1cc(Cl)ncn1
• InChI: InChI=1S/C5H5ClN2O/c1-9-5-2-4(6)7-3-8-5/h2-3H,1H3
• InChIKey: KLJGSQVYUGQOAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methoxypyrimidine
• IUPAC Traditional name: 4-chloro-6-methoxypyrimidine
• Synonyms: 4-Chloro-6-methoxypyrimidine 98+%; 4-Chloro-6-methoxypyrimidine

Database IDs

• CAS Number: 26452-81-3
• MDL Number: MFCD06200211
• PubChem SID: 162029907
• PubChem CID: 1051509

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3107357
• LogD (pH = 7.4): 1.3107435
• Log P: 1.3107436
• Molar Refractivity: 35.3651 cm^3
• Polarizability: 13.078285 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.364

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 98%