2-N-tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine

• ChemBase ID: 157060
• Molecular Formular: C7H12ClN5
• Molecular Mass: 201.65668
• Monoisotopic Mass: 201.07812309
• SMILES: CC(C)(C)Nc1nc(nc(n1)Cl)N
• Canonical SMILES: Nc1nc(nc(n1)Cl)NC(C)(C)C
• InChI: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)
• InChIKey: LMKQNTMFZLAJDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: terbuthylazine-desethyl
• Synonyms: 2-Amino-4-tert-butylamino-6-chloro-1,3,5-triazine; Desethylterbutylazine; Terbuthylazin-desethyl; 2-氨基-4-叔丁氨基-6-氯-1,3,5-三嗪; 去乙基特丁津; 特丁津-去乙基

Database IDs

• CAS Number: 30125-63-4
• MDL Number: MFCD00144061
• Beilstein Number: 514392
• PubChem SID: 162251197; 24862821
• PubChem CID: 108201

CALCULATED PROPERTIES

• Acid pKa: 14.223545
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8166246
• LogD (pH = 7.4): 1.8196278
• Log P: 1.8196663
• Molar Refractivity: 56.612 cm^3
• Polarizability: 19.368248 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C7H12ClN5

DETAILS

Sigma Aldrich - 31229

Legal Information
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