4-chloro-6-ethylpyrimidin-2-amine

• ChemBase ID: 87498
• Molecular Formular: C6H8ClN3
• Molecular Mass: 157.60082
• Monoisotopic Mass: 157.04067495
• SMILES: n1c(nc(cc1Cl)CC)N
• Canonical SMILES: CCc1cc(Cl)nc(n1)N
• InChI: InChI=1S/C6H8ClN3/c1-2-4-3-5(7)10-6(8)9-4/h3H,2H2,1H3,(H2,8,9,10)
• InChIKey: GZOWPTJWHDWHPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-ethylpyrimidin-2-amine
• IUPAC Traditional name: 4-chloro-6-ethylpyrimidin-2-amine
• Synonyms: 4-Chloro-6-ethylpyrimidin-2-amine; 2-Amino-4-chloro-6-ethylpyrimidine; 4-Chloro-6-ethylpyrimidin-2-amine

Database IDs

• CAS Number: 5734-67-8
• MDL Number: MFCD09800366
• PubChem SID: 162074540
• PubChem CID: 22324304

CALCULATED PROPERTIES

• Acid pKa: 16.340755
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5427325
• LogD (pH = 7.4): 1.5555574
• Log P: 1.5557234
• Molar Refractivity: 42.4532 cm^3
• Polarizability: 15.257527 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%