1-[(dichloro-1,3,5-triazin-2-yl)amino]-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 798630
• Molecular Formular: C17H8Cl2N4O2
• Molecular Mass: 371.17702
• Monoisotopic Mass: 370.00243088
• SMILES: n1c(nc(nc1Cl)Cl)Nc1cccc2C(=O)c3ccccc3C(=O)c12
• Canonical SMILES: Clc1nc(nc(n1)Cl)Nc1cccc2c1C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C17H8Cl2N4O2/c18-15-21-16(19)23-17(22-15)20-11-7-3-6-10-12(11)14(25)9-5-2-1-4-8(9)13(10)24/h1-7H,(H,20,21,22,23)
• InChIKey: GUJADTQBTAIXOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(dichloro-1,3,5-triazin-2-yl)amino]-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1-[(dichloro-1,3,5-triazin-2-yl)amino]anthracene-9,10-dione
• Synonyms: 2-(1-anthraquinonylamino)-4,6-dichloro-1,3,5-triazine

Database IDs

• CAS Number: 6522-75-4

CALCULATED PROPERTIES

• Acid pKa: 9.707493
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 6.0369787
• LogD (pH = 7.4): 6.034923
• Log P: 6.037005
• Molar Refractivity: 97.044 cm^3
• Polarizability: 35.43899 Å^3
• Polar Surface Area: 84.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%