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

• ChemBase ID: 48593
• Molecular Formular: C7H12ClN5O
• Molecular Mass: 217.65608
• Monoisotopic Mass: 217.07303771
• SMILES: c1(nc(nc(n1)Cl)N)N(CCO)CC
• Canonical SMILES: OCCN(c1nc(N)nc(n1)Cl)CC
• InChI: InChI=1S/C7H12ClN5O/c1-2-13(3-4-14)7-11-5(8)10-6(9)12-7/h14H,2-4H2,1H3,(H2,9,10,11,12)
• InChIKey: YHNATZMQMGYHRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561889
• PubChem SID: 162053356
• PubChem CID: 53408824

CALCULATED PROPERTIES

• Acid pKa: 15.244155
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0654812
• LogD (pH = 7.4): 1.0676506
• Log P: 1.0676782
• Molar Refractivity: 58.0821 cm^3
• Polarizability: 20.051008 Å^3
• Polar Surface Area: 88.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false