4-({4-chloro-6-[(furan-2-ylmethyl)amino]-1,3,5-triazin-2-yl}amino)phenol

• ChemBase ID: 10869
• Molecular Formular: C14H12ClN5O2
• Molecular Mass: 317.73038
• Monoisotopic Mass: 317.06795233
• SMILES: c1(nc(nc(n1)Cl)NCc1ccco1)Nc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)Nc1nc(NCc2ccco2)nc(n1)Cl
• InChI: InChI=1S/C14H12ClN5O2/c15-12-18-13(16-8-11-2-1-7-22-11)20-14(19-12)17-9-3-5-10(21)6-4-9/h1-7,21H,8H2,(H2,16,17,18,19,20)
• InChIKey: KUCPQPDPLGDNEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-chloro-6-[(furan-2-ylmethyl)amino]-1,3,5-triazin-2-yl}amino)phenol
• IUPAC Traditional name: 4-({4-chloro-6-[(furan-2-ylmethyl)amino]-1,3,5-triazin-2-yl}amino)phenol
• Synonyms: 4-{4-Chloro-6-[(furan-2-ylmethyl)-amino]-[1,3,5]-triazin-2-ylamino}-phenol

Database IDs

• MDL Number: MFCD01131686
• PubChem SID: 160974176
• PubChem CID: 556948

CALCULATED PROPERTIES

• Acid pKa: 10.222058
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.5155504
• LogD (pH = 7.4): 3.5150604
• Log P: 3.5157127
• Molar Refractivity: 85.5766 cm^3
• Polarizability: 30.506239 Å^3
• Polar Surface Area: 96.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false