2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)(methyl)amino]ethan-1-ol

• ChemBase ID: 48588
• Molecular Formular: C6H10ClN5O
• Molecular Mass: 203.6295
• Monoisotopic Mass: 203.05738765
• SMILES: c1(nc(nc(n1)Cl)N)N(CCO)C
• Canonical SMILES: OCCN(c1nc(N)nc(n1)Cl)C
• InChI: InChI=1S/C6H10ClN5O/c1-12(2-3-13)6-10-4(7)9-5(8)11-6/h13H,2-3H2,1H3,(H2,8,9,10,11)
• InChIKey: MSOODBXJEJLCBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)(methyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)(methyl)amino]ethanol
• Synonyms: 2-[(4-Amino-6-chloro-1,3,5-triazin-2-yl)(methyl)-amino]-1-ethanol

Database IDs

• MDL Number: MFCD13561886
• PubChem SID: 162053351
• PubChem CID: 53408825

CALCULATED PROPERTIES

• Acid pKa: 15.246441
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7085148
• LogD (pH = 7.4): 0.7108406
• Log P: 0.7108703
• Molar Refractivity: 53.3335 cm^3
• Polarizability: 18.23613 Å^3
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false