2-N-phenyl-1,3,5-triazine-2,4-diamine hydrochloride

• ChemBase ID: 111648
• Molecular Formular: C9H10ClN5
• Molecular Mass: 223.6622
• Monoisotopic Mass: 223.06247303
• SMILES: Cl.Nc1ncnc(Nc2ccccc2)n1
• Canonical SMILES: Nc1ncnc(n1)Nc1ccccc1.Cl
• InChI: InChI=1S/C9H9N5.ClH/c10-8-11-6-12-9(14-8)13-7-4-2-1-3-5-7;/h1-6H,(H3,10,11,12,13,14);1H
• InChIKey: YTCPXXCJMMXWPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-phenyl-1,3,5-triazine-2,4-diamine hydrochloride
• IUPAC Traditional name: 2-amino-4-anilino-S-triazine hydrochloride
• Synonyms: 2-AMINO-4-ANILINO-1,3,5-TRIAZINE HYDROCHLORIDE; N2-Phenyl-1,3,5-triazine-2,4-diamine hydrochloride

Database IDs

• CAS Number: 6011-10-5
• MDL Number: MFCD00035309
• PubChem SID: 162089627
• PubChem CID: 18530351

CALCULATED PROPERTIES

• Acid pKa: 12.837853
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7800658
• LogD (pH = 7.4): 1.8237158
• Log P: 1.8243039
• Molar Refractivity: 55.6002 cm^3
• Polarizability: 19.522663 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05220209

MP Biomedicals Rare Chemical collection