4-(phenylamino)-1,3,5-triazin-2-aminium chloride

• ChemBase ID: 302037
• Molecular Formular: C9H9ClN5
• Molecular Mass: 222.65426
• Monoisotopic Mass: 222.05464799
• SMILES: c1ccc(cc1)Nc1ncnc(n1)[NH2+].[Cl-]
• Canonical SMILES: [NH2+]c1ncnc(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: 4-(phenylamino)-1,3,5-triazin-2-aminium chloride
• IUPAC Traditional name: 4-(phenylamino)-1,3,5-triazin-2-aminium chloride
• Synonyms: 2-Amino-4-phenylamino-1,3,5-triazine hydrochloride; 2-Amino-4-anilino-1,3,5-triazine hydrochloride; 2-氨基-4-苯胺基-1,3,5-三嗪 盐酸盐

Database IDs

• CAS Number: 6011-10-5
• EC Number: 227-864-3
• MDL Number: MFCD00035309
• Beilstein Number: 3717874

CALCULATED PROPERTIES

• Acid pKa: 12.837853
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7800658
• LogD (pH = 7.4): 1.8237158
• Log P: 1.8243039
• Molar Refractivity: 65.831 cm^3
• Polarizability: 19.834085 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256-260°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%