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

• ChemBase ID: 157046
• Molecular Formular: C11H21N5OS
• Molecular Mass: 271.38234
• Monoisotopic Mass: 271.14668132
• SMILES: CC(C)Nc1nc(nc(n1)SC)NCCCOC
• Canonical SMILES: COCCCNc1nc(SC)nc(n1)NC(C)C
• InChI: InChI=1S/C11H21N5OS/c1-8(2)13-10-14-9(12-6-5-7-17-3)15-11(16-10)18-4/h8H,5-7H2,1-4H3,(H2,12,13,14,15,16)
• InChIKey: DDUIUBPJPOKOMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-(3-methoxypropyl)-6-(methylsulfanyl)-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: methoproptryne
• Synonyms: Methoprotryne; 甲氧丙净

Database IDs

• CAS Number: 841-06-5
• EC Number: 212-664-0
• MDL Number: MFCD00055399
• Beilstein Number: 616626
• PubChem SID: 162251183; 24862237
• PubChem CID: 13290

CALCULATED PROPERTIES

• Acid pKa: 14.5601
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8243123
• LogD (pH = 7.4): 2.2429798
• Log P: 2.2522306
• Molar Refractivity: 80.5824 cm^3
• Polarizability: 28.45034 Å^3
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XY9800000
• German water hazard class: 3
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H310
• GHS Precautionary statements: P280-P302 + P350-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Faceshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C11H21N5OS

DETAILS

Sigma Aldrich - 31115

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

Sigma Aldrich - 36160

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