4-chloro-5-methoxypyrimidin-2-amine

• ChemBase ID: 293341
• Molecular Formular: C5H6ClN3O
• Molecular Mass: 159.57364
• Monoisotopic Mass: 159.01993951
• SMILES: Nc1ncc(OC)c(Cl)n1
• Canonical SMILES: COc1cnc(nc1Cl)N
• InChI: InChI=1S/C5H6ClN3O/c1-10-3-2-8-5(7)9-4(3)6/h2H,1H3,(H2,7,8,9)
• InChIKey: OXAYXWLBMCQAJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-methoxypyrimidin-2-amine
• IUPAC Traditional name: 4-chloro-5-methoxypyrimidin-2-amine
• Synonyms: 4-Chloro-5-methoxypyrimidin-2-amine

Database IDs

• CAS Number: 4763-36-4
• PubChem SID: 180678872
• PubChem CID: 20502175

CALCULATED PROPERTIES

• Acid pKa: 17.229412
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.56479716
• LogD (pH = 7.4): 0.5661291
• Log P: 0.56614614
• Molar Refractivity: 39.698 cm^3
• Polarizability: 14.265212 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%