2-({4-[(2H-1,3-benzodioxol-5-yl)amino]-6-chloro-1,3,5-triazin-2-yl}amino)ethan-1-ol

• ChemBase ID: 12776
• Molecular Formular: C12H12ClN5O3
• Molecular Mass: 309.70838
• Monoisotopic Mass: 309.06286695
• SMILES: n1c(nc(nc1Cl)Nc1cc2c(cc1)OCO2)NCCO
• Canonical SMILES: OCCNc1nc(nc(n1)Cl)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H12ClN5O3/c13-10-16-11(14-3-4-19)18-12(17-10)15-7-1-2-8-9(5-7)21-6-20-8/h1-2,5,19H,3-4,6H2,(H2,14,15,16,17,18)
• InChIKey: DWRHFMXWRLEIOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[(2H-1,3-benzodioxol-5-yl)amino]-6-chloro-1,3,5-triazin-2-yl}amino)ethan-1-ol
• IUPAC Traditional name: 2-{[4-(2H-1,3-benzodioxol-5-ylamino)-6-chloro-1,3,5-triazin-2-yl]amino}ethanol
• Synonyms: 2-[4-(Benzo[1,3]dioxol-5-ylamino)-6-chloro-[1,3,5]triazin-2-ylamino]-ethanol

Database IDs

• MDL Number: MFCD02225092
• PubChem SID: 160976083
• PubChem CID: 3134439

CALCULATED PROPERTIES

• Acid pKa: 12.488296
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 1.9675226
• LogD (pH = 7.4): 1.9676841
• Log P: 1.9676898
• Molar Refractivity: 78.6514 cm^3
• Polarizability: 28.454834 Å^3
• Polar Surface Area: 101.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false