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

• ChemBase ID: 158121
• Molecular Formular: C9H17N5O
• Molecular Mass: 211.26418
• Monoisotopic Mass: 211.14331019
• SMILES: CCNc1nc(nc(n1)O)NC(C)(C)C
• Canonical SMILES: CCNc1nc(O)nc(n1)NC(C)(C)C
• InChI: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15)
• InChIKey: OYTCZOJKXCTBHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-ol
• IUPAC Traditional name: 4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-ol
• Synonyms: Terbutylazine-2-hydroxy; 特丁津-2-羟基

Database IDs

• CAS Number: 66753-07-9
• MDL Number: MFCD01632313
• PubChem SID: 24869661; 162252257
• PubChem CID: 5151089

CALCULATED PROPERTIES

• Acid pKa: 13.970905
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.9436058
• LogD (pH = 7.4): 1.9448328
• Log P: 1.9448487
• Molar Refractivity: 63.2823 cm^3
• Polarizability: 21.62425 Å^3
• Polar Surface Area: 82.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 46019

General description
Standard for Supelco MIP SPE cartridges. For more information request Supelco Literature T407075, T706023
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH