N-benzyl-2-chloropyrimidin-4-amine

• ChemBase ID: 813121
• Molecular Formular: C11H10ClN3
• Molecular Mass: 219.6702
• Monoisotopic Mass: 219.05632502
• SMILES: c1c(nc(nc1)Cl)NCc1ccccc1
• Canonical SMILES: Clc1nccc(n1)NCc1ccccc1
• InChI: InChI=1S/C11H10ClN3/c12-11-13-7-6-10(15-11)14-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,13,14,15)
• InChIKey: QWRADTLPANSRDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-chloropyrimidin-4-amine
• IUPAC Traditional name: N-benzyl-2-chloropyrimidin-4-amine
• Synonyms: N-BENZYL-2-CHLOROPYRIMIDIN-4-AMINE

Database IDs

• CAS Number: 71406-74-1

CALCULATED PROPERTIES

• Acid pKa: 18.415226
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7494078
• LogD (pH = 7.4): 2.7499871
• Log P: 2.7499945
• Molar Refractivity: 63.3408 cm^3
• Polarizability: 23.103365 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%