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

• ChemBase ID: 158095
• Molecular Formular: C6H11N5O
• Molecular Mass: 169.18444
• Monoisotopic Mass: 169.09636
• SMILES: CC(C)Nc1nc(nc(n1)O)N
• Canonical SMILES: CC(Nc1nc(N)nc(n1)O)C
• InChI: InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12)
• InChIKey: GCKLGRUZDXSATG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-[(propan-2-yl)amino]-1,3,5-triazin-2-ol
• IUPAC Traditional name: 4-amino-6-(isopropylamino)-1,3,5-triazin-2-ol
• Synonyms: Atrazine-desethyl-2-hydroxy; 去乙基-2-羟基阿特拉津

Database IDs

• CAS Number: 19988-24-0
• MDL Number: MFCD00155384
• Beilstein Number: 2974745
• PubChem SID: 162252231; 24868991; 24897383
• PubChem CID: 107740

CALCULATED PROPERTIES

• Acid pKa: 14.21644
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.003894
• LogD (pH = 7.4): 1.0057364
• Log P: 1.00576
• Molar Refractivity: 48.4021 cm^3
• Polarizability: 16.144915 Å^3
• Polar Surface Area: 96.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

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

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 50 mg
• Empirical Formula (Hill Notation): C6H11N5O

DETAILS

Sigma Aldrich - 45490

Legal Information
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