2-N-methyl-6-(methylsulfanyl)-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine

• ChemBase ID: 156554
• Molecular Formular: C8H15N5S
• Molecular Mass: 213.3032
• Monoisotopic Mass: 213.10481651
• SMILES: CC(C)Nc1nc(nc(n1)SC)NC
• Canonical SMILES: CNc1nc(NC(C)C)nc(n1)SC
• InChI: InChI=1S/C8H15N5S/c1-5(2)10-7-11-6(9-3)12-8(13-7)14-4/h5H,1-4H3,(H2,9,10,11,12,13)
• InChIKey: HCRWJJJUKUVORR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-methyl-6-(methylsulfanyl)-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: desmetryne
• Synonyms: Desmetryn solution; Desmetryn; 敌草净 溶液; 敌草净

Database IDs

• CAS Number: 1014-69-3
• EC Number: 213-800-1; 200-659-6
• MDL Number: MFCD00055397
• Beilstein Number: 612017
• PubChem SID: 24869459; 24868907; 162250691
• PubChem CID: 13904

CALCULATED PROPERTIES

• Acid pKa: 14.721598
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7916946
• LogD (pH = 7.4): 2.2293072
• Log P: 2.2392464
• Molar Refractivity: 64.6735 cm^3
• Polarizability: 22.227 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F; 11 °C; 51.8 °F

Safety Information

• RTECS: XZ0175000
• 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; 21/22-50/53
• Safety Statements: 36/37-60-61; 7-16-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08; GHS09
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H301-H311-H331-H370; H302-H312-H410
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P311; P273-P280-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• 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: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C8H15N5S

DETAILS

Sigma Aldrich - 45427

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 45841

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH