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

• ChemBase ID: 60876
• Molecular Formular: C9H7Cl2N5
• Molecular Mass: 256.09138
• Monoisotopic Mass: 255.00785061
• SMILES: n1c(ncnc1N)Nc1cc(c(cc1)Cl)Cl
• Canonical SMILES: Nc1ncnc(n1)Nc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C9H7Cl2N5/c10-6-2-1-5(3-7(6)11)15-9-14-4-13-8(12)16-9/h1-4H,(H3,12,13,14,15,16)
• InChIKey: CCDBTJZGUUILTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00220725
• PubChem SID: 162026617
• PubChem CID: 2730270

CALCULATED PROPERTIES

• Acid pKa: 12.258475
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9886055
• LogD (pH = 7.4): 3.0318072
• Log P: 3.0323932
• Molar Refractivity: 65.2098 cm^3
• Polarizability: 23.38521 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