6-chloro-2-N-ethyl-4-N-(propan-2-yl)(2,4,6-14C3)-1,3,5-triazine-2,4-diamine

• ChemBase ID: 131948
• Molecular Formular: C8H14ClN5
• Molecular Mass: 221.66088597
• Monoisotopic Mass: 221.10349912
• SMILES: CCN[14c]1n[14c](n[14c](n1)Cl)NC(C)C
• Canonical SMILES: CCN[14c]1n[14c](NC(C)C)n[14c](n1)Cl
• InChI: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)/i6+2,7+2,8+2
• InChIKey: MXWJVTOOROXGIU-NTDPGYSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-N-ethyl-4-N-(propan-2-yl)(2,4,6-^1^4C₃)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 6-chloro-2-N-ethyl-4-N-isopropyl(2,4,6-^1^4C₃)-1,3,5-triazine-2,4-diamine
• Synonyms: 2-chloro-4-ethylamino-6-isopropylamino-1,3,5-triazine-ring-ul-14C; Atrazine-ring-UL-14C

Database IDs

• CAS Number: 102029-43-6
• MDL Number: MFCD00069748
• PubChem SID: 24857898; 162226225
• PubChem CID: 12306646

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.1954398
• LogD (pH = 7.4): 2.1975744
• Log P: 2.1976016
• Molar Refractivity: 62.2158 cm^3
• Polarizability: 21.194159 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.479064
• H Acceptors: 5
• H Donor: 2

PROPERTIES

Physical Property

• Apperance: solid
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: R; Harmful (Xn)
• UN Number: 2910
• German water hazard class: 3
• Hazard Class: 7
• Risk Statements: 22-41-43-48/22
• Safety Statements: 26-36
• RID/ADR: UN 2910 7
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: mouse ... Esr1(13982)

Product Information

• Purity: ≥95% (HPLC)
• Extent of Labeling: 5-25 mCi per mmol

DETAILS

Sigma Aldrich - 297127

包装
Combi-vial