(4-chloro-6-methoxypyrimidin-2-yl)methanamine

• ChemBase ID: 803815
• Molecular Formular: C6H8ClN3O
• Molecular Mass: 173.60022
• Monoisotopic Mass: 173.03558957
• SMILES: C(N)c1nc(cc(n1)OC)Cl
• Canonical SMILES: COc1cc(Cl)nc(n1)CN
• InChI: InChI=1S/C6H8ClN3O/c1-11-6-2-4(7)9-5(3-8)10-6/h2H,3,8H2,1H3
• InChIKey: LOAJQEOEQYUNOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-6-methoxypyrimidin-2-yl)methanamine
• IUPAC Traditional name: (4-chloro-6-methoxypyrimidin-2-yl)methanamine
• Synonyms: (4-CHLORO-6-METHOXYPYRIMIDIN-2-YL)METHANAMINE

CALCULATED PROPERTIES

• Molar Refractivity: 43.3492 cm^3
• Polarizability: 16.426155 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1999221
• LogD (pH = 7.4): 0.47850516
• Log P: 0.93310845

PROPERTIES

Product Information

• Purity: 98%