N-[(2-chlorophenyl)methyl]pyrimidin-2-amine

• ChemBase ID: 270234
• Molecular Formular: C11H10ClN3
• Molecular Mass: 219.6702
• Monoisotopic Mass: 219.05632502
• SMILES: c1(ncccn1)NCc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1CNc1ncccn1
• InChI: InChI=1S/C11H10ClN3/c12-10-5-2-1-4-9(10)8-15-11-13-6-3-7-14-11/h1-7H,8H2,(H,13,14,15)
• InChIKey: BHLMHANVTWPPBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]pyrimidin-2-amine
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]pyrimidin-2-amine
• Synonyms: N-[(2-chlorophenyl)methyl]pyrimidin-2-amine

Database IDs

• MDL Number: MFCD00453213
• PubChem SID: 164326144
• PubChem CID: 29289005

CALCULATED PROPERTIES

• Acid pKa: 14.605975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5266712
• LogD (pH = 7.4): 2.5297775
• Log P: 2.5298173
• Molar Refractivity: 62.2795 cm^3
• Polarizability: 22.977913 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.66

Product Information

• Purity: 95%