bis[(propan-2-yl)amino]-1,3,5-triazin-2-ol

• ChemBase ID: 158792
• Molecular Formular: C9H17N5O
• Molecular Mass: 211.26418
• Monoisotopic Mass: 211.14331019
• SMILES: CC(C)Nc1nc(nc(n1)O)NC(C)C
• Canonical SMILES: CC(Nc1nc(NC(C)C)nc(n1)O)C
• InChI: InChI=1S/C9H17N5O/c1-5(2)10-7-12-8(11-6(3)4)14-9(15)13-7/h5-6H,1-4H3,(H3,10,11,12,13,14,15)
• InChIKey: RUOTUMSRCIMLJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[(propan-2-yl)amino]-1,3,5-triazin-2-ol
• IUPAC Traditional name: bis(isopropylamino)-1,3,5-triazin-2-ol
• Synonyms: Propazine-2-hydroxy; 扑灭津-2-羟基

Database IDs

• CAS Number: 7374-53-0
• MDL Number: MFCD00155385
• Beilstein Number: 613100
• PubChem SID: 162252927
• PubChem CID: 23842

CALCULATED PROPERTIES

• Acid pKa: 14.062617
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.0796118
• LogD (pH = 7.4): 2.0808313
• Log P: 2.080847
• Molar Refractivity: 63.0629 cm^3
• Polarizability: 21.624247 Å^3
• Polar Surface Area: 82.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C9H17N5O

DETAILS

Sigma Aldrich - 45809

Legal Information
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