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

• ChemBase ID: 157064
• Molecular Formular: C9H16ClN5
• Molecular Mass: 229.70984
• Monoisotopic Mass: 229.10942322
• SMILES: CCC(C)Nc1nc(nc(n1)Cl)NCC
• Canonical SMILES: CCNc1nc(NC(CC)C)nc(n1)Cl
• InChI: InChI=1S/C9H16ClN5/c1-4-6(3)12-9-14-7(10)13-8(15-9)11-5-2/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)
• InChIKey: BZRUVKZGXNSXMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-(butan-2-yl)-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 6-chloro-2-N-ethyl-4-N-(sec-butyl)-1,3,5-triazine-2,4-diamine
• Synonyms: 2-sec-Butylamino-4-chloro-6-ethylamino-1,3,5-triazine; Sebuthylazin; Sebuthylazin solution; 2-仲丁氨基-4-氯-6-乙氨基-1,3,5-三嗪; 另丁津; 另丁津 溶液

Database IDs

• CAS Number: 7286-69-3
• EC Number: 200-835-2; 230-710-8
• MDL Number: MFCD00145272
• Beilstein Number: 650331
• PubChem SID: 24862852; 162251201
• PubChem CID: 23712

CALCULATED PROPERTIES

• Acid pKa: 14.399408
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.717975
• LogD (pH = 7.4): 2.7200968
• Log P: 2.720124
• Molar Refractivity: 66.7398 cm^3
• Polarizability: 23.023012 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 2 °C; 35.6 °F

Safety Information

• RTECS: XY4520000
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1648
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/21/22-36
• Safety Statements: 16-36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H319-H332
• GHS Precautionary statements: P210-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 1648 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in acetonitrile
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C9H16ClN5

DETAILS

Sigma Aldrich - 31261

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

Sigma Aldrich - 45901

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