2-[3,5-bis(2-hydroxyethyl)-1,3,5-triazinan-1-yl]ethan-1-ol

• ChemBase ID: 178881
• Molecular Formular: C9H21N3O3
• Molecular Mass: 219.28134
• Monoisotopic Mass: 219.15829155
• SMILES: C1N(CN(CN1CCO)CCO)CCO
• Canonical SMILES: OCCN1CN(CCO)CN(C1)CCO
• InChI: InChI=1S/C9H21N3O3/c13-4-1-10-7-11(2-5-14)9-12(8-10)3-6-15/h13-15H,1-9H2
• InChIKey: HUHGPYXAVBJSJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,5-bis(2-hydroxyethyl)-1,3,5-triazinan-1-yl]ethan-1-ol
• IUPAC Traditional name: grotan BK
• Synonyms: 1,3,5-Tris(2-hydroxyethyl)-1,3,5-triazacyclohexane; 1,3,5-Tris(2-hydroxyethyl)hexahydro-1,3,5-triazine; 1,3,5-Tris(2-hydroxyethyl)hexahydro-s-triazine; Actane; Acticide GR; Bactraclean; Bioban GK; Busan 1060; Busan 1506; Cobate C; ETA 75; Grotan B; Grotan BK; Hexahydro-1,3,5-tri(2-hydroxyethyl)-s-triazine; Hexahydro-1,3,5-tris(2-hydroxyethyl)-s-triazine; KM 200; KM 200 (alcohol); Kalpur TE; N,N',N''-Tris(2-hydroxyethyl)hexahydro-s-triazine; N,N',N''-Tris(β-hydroxyethyl)hexahydro-s-triazine; NSC 516387; Nipacide BK; Onyxide 200; Permachem OB 2; Protectol HT; Roksol T 1-7; Surcide D; Surcide P; Triadine 3; s-Triazine-1,3,5-triethanol

Database IDs

• CAS Number: 4719-04-4
• PubChem SID: 164234791
• PubChem CID: 104556

CALCULATED PROPERTIES

• Acid pKa: 15.111428
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.7016692
• LogD (pH = 7.4): -1.6842957
• Log P: -1.6840696
• Molar Refractivity: 57.3627 cm^3
• Polarizability: 23.047567 Å^3
• Polar Surface Area: 70.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dimethyl Sulfoxide; Methanol; Water
• Apperance: Off-White to Light Pink Low Melting Solid

Safety Information

• Storage Condition: -20°C Freezer