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

• ChemBase ID: 108286
• Molecular Formular: C9H16ClN5
• Molecular Mass: 229.70984
• Monoisotopic Mass: 229.10942322
• SMILES: CC(C)Nc1nc(NC(C)C)nc(Cl)n1
• Canonical SMILES: CC(Nc1nc(NC(C)C)nc(n1)Cl)C
• InChI: InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)
• InChIKey: WJNRPILHGGKWCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-N,4-N-bis(propan-2-yl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: propazine
• Synonyms: Propazine solution; 2,4-Bis(isopropylamino)-6-chloro-1,3,5-triazine; Propazine; 2-CHLORO-4,6-BIS(ISOPROPYLAMINO)-sym-TRIAZINE,TECH.,; 扑灭津 溶液; 2,4-双(异丙基氨基)-6-氯-1,3,5-三嗪; 扑灭津

Database IDs

• CAS Number: 139-40-2
• EC Number: 200-659-6; 205-359-9
• MDL Number: MFCD00047341
• Beilstein Number: 747081
• PubChem SID: 162094109; 24862590; 24872614; 24869173
• PubChem CID: 4937

CALCULATED PROPERTIES

• Acid pKa: 14.312829
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6121595
• LogD (pH = 7.4): 2.614151
• Log P: 2.6141765
• Molar Refractivity: 66.6346 cm^3
• Polarizability: 23.022984 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 11 °C; 51.8 °F

Safety Information

• RTECS: XY5300000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T); Harmful (Xn)
• UN Number: 1230; 3077
• German water hazard class: 1; 3
• Hazard Class: 3; 9
• Packing Group: 2; 3
• Risk Statements: 11-23/24/25-39/23/24/25; 40-50/53
• Safety Statements: 36/37-60-61; 7-16-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS08; GHS09
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H301-H311-H331-H370; H351-H410
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P311; P273-P281-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US); Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1230 3/PG 2; UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in methanol
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C9H16ClN5

DETAILS

MP Biomedicals - 05206811

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 45640

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 - 36587

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