4-amino-6-(ethylamino)-1,3,5-triazin-2-ol

• ChemBase ID: 157076
• Molecular Formular: C5H9N5O
• Molecular Mass: 155.15786
• Monoisotopic Mass: 155.08070993
• SMILES: CCNc1nc(nc(n1)O)N
• Canonical SMILES: CCNc1nc(N)nc(n1)O
• InChI: InChI=1S/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11)
• InChIKey: XRVCXZWINJOORX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-(ethylamino)-1,3,5-triazin-2-ol
• IUPAC Traditional name: deisopropylhydroxyatrazine
• Synonyms: 6-Amino-4-ethylamino-2-hydroxy-1,3,5-triazine; Atrazine-desisopropyl-2-hydroxy; 6-氨基-4-乙氨基-2-羟基-1,3,5-三嗪; 去异丙基-2-羟基阿特拉津

Database IDs

• CAS Number: 7313-54-4
• MDL Number: MFCD01310649
• PubChem SID: 24869154; 162251213
• PubChem CID: 81748

CALCULATED PROPERTIES

• Acid pKa: 14.346225
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.5871977
• LogD (pH = 7.4): 0.5891598
• Log P: 0.5891849
• Molar Refractivity: 43.9833 cm^3
• Polarizability: 14.326396 Å^3
• Polar Surface Area: 96.95 Å^2
• Rotatable Bonds: 2
• 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): C5H9N5O

DETAILS

Sigma Aldrich - 31523

Legal Information
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