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

• ChemBase ID: 108933
• Molecular Formular: C9H9Cl2N5
• Molecular Mass: 258.10726
• Monoisotopic Mass: 257.02350067
• SMILES: Cl.Nc1nc(Nc2ccc(Cl)cc2)ncn1
• Canonical SMILES: Clc1ccc(cc1)Nc1ncnc(n1)N.Cl
• InChI: InChI=1S/C9H8ClN5.ClH/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);1H
• InChIKey: UYCMHUVQSSDLAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-(4-chlorophenyl)-1,3,5-triazine-2,4-diamine hydrochloride
• IUPAC Traditional name: 2-N-(4-chlorophenyl)-1,3,5-triazine-2,4-diamine hydrochloride
• Synonyms: 2-AMINO-4-p-CHLOROANILINO-sym-TRIAZINE HYDROCHLORIDE

Database IDs

• CAS Number: 2019-25-2
• PubChem SID: 162094919
• PubChem CID: 23616906

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

DETAILS

MP Biomedicals - 05209278

MP Biomedicals Rare Chemical collection