2-N-(4-chlorophenyl)-1,3,5-triazine-2,4-diamine

• ChemBase ID: 60870
• Molecular Formular: C9H8ClN5
• Molecular Mass: 221.64632
• Monoisotopic Mass: 221.04682296
• SMILES: n1c(ncnc1N)Nc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Nc1ncnc(n1)N
• InChI: InChI=1S/C9H8ClN5/c10-6-1-3-7(4-2-6)14-9-13-5-12-8(11)15-9/h1-5H,(H3,11,12,13,14,15)
• InChIKey: YRZQHIVOIFJEEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-(4-chlorophenyl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 2-N-(4-chlorophenyl)-1,3,5-triazine-2,4-diamine
• Synonyms: N-(4-Chlorophenyl)-1,3,5-triazine-2,4-diamine

Database IDs

• CAS Number: 500-42-5
• MDL Number: MFCD00023181
• PubChem SID: 162026611
• PubChem CID: 10374

CALCULATED PROPERTIES

• Acid pKa: 12.589594
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3841214
• LogD (pH = 7.4): 2.4277594
• Log P: 2.4283485
• Molar Refractivity: 60.405 cm^3
• Polarizability: 21.418634 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false