6-(1-chloroethyl)-2-N-phenyl-1,3,5-triazine-2,4-diamine

• ChemBase ID: 252021
• Molecular Formular: C11H12ClN5
• Molecular Mass: 249.69948
• Monoisotopic Mass: 249.07812309
• SMILES: n1c(nc(nc1C(Cl)C)N)Nc1ccccc1
• Canonical SMILES: Nc1nc(Nc2ccccc2)nc(n1)C(Cl)C
• InChI: InChI=1S/C11H12ClN5/c1-7(12)9-15-10(13)17-11(16-9)14-8-5-3-2-4-6-8/h2-7H,1H3,(H3,13,14,15,16,17)
• InChIKey: HSOZFTGYXPQTLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-chloroethyl)-2-N-phenyl-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 6-(1-chloroethyl)-2-N-phenyl-1,3,5-triazine-2,4-diamine
• Synonyms: 6-(1-chloroethyl)-N-phenyl-1,3,5-triazine-2,4-diamine

Database IDs

• CAS Number: 99860-35-2
• MDL Number: MFCD07850243
• PubChem SID: 164307931
• PubChem CID: 16227073

CALCULATED PROPERTIES

• Acid pKa: 12.719888
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1791136
• LogD (pH = 7.4): 3.1832201
• Log P: 3.1832747
• Molar Refractivity: 69.4717 cm^3
• Polarizability: 25.047132 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.178

Product Information

• Purity: 95%