6-chloro-5-methoxypyrimidin-4-amine

• ChemBase ID: 288614
• Molecular Formular: C5H6ClN3O
• Molecular Mass: 159.57364
• Monoisotopic Mass: 159.01993951
• SMILES: COc1c(Cl)ncnc1N
• Canonical SMILES: COc1c(N)ncnc1Cl
• InChI: InChI=1S/C5H6ClN3O/c1-10-3-4(6)8-2-9-5(3)7/h2H,1H3,(H2,7,8,9)
• InChIKey: AAJZJNHQPBMCFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-methoxypyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-5-methoxypyrimidin-4-amine
• Synonyms: 4-Amino-6-chloro-5-methoxypyrimidine

Database IDs

• CAS Number: 5018-41-7
• MDL Number: MFCD07787635
• PubChem SID: 180674145
• PubChem CID: 78721

CALCULATED PROPERTIES

• Acid pKa: 18.44106
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47990885
• LogD (pH = 7.4): 0.48179352
• Log P: 0.48181763
• Molar Refractivity: 40.0655 cm^3
• Polarizability: 14.262906 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%