5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl N,N-dimethylsulfamate

• ChemBase ID: 157073
• Molecular Formular: C13H24N4O3S
• Molecular Mass: 316.41966
• Monoisotopic Mass: 316.15691165
• SMILES: CCCCc1c(nc(nc1OS(=O)(=O)N(C)C)NCC)C
• Canonical SMILES: CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC
• InChI: InChI=1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16)
• InChIKey: DSKJPMWIHSOYEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl N,N-dimethylsulfamate
• IUPAC Traditional name: bupirimate
• Synonyms: Bupirimate; 乙嘧酚磺酸酯

Database IDs

• CAS Number: 41483-43-6
• EC Number: 255-391-2
• MDL Number: MFCD00055518
• Beilstein Number: 758056
• PubChem SID: 24868830; 162251210
• PubChem CID: 38884

CALCULATED PROPERTIES

• Acid pKa: 16.236534
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2218444
• LogD (pH = 7.4): 2.2246246
• Log P: 2.2246602
• Molar Refractivity: 84.6614 cm^3
• Polarizability: 32.14387 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: WO5970000
• German water hazard class: 2
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H311
• GHS Precautionary statements: P280-P312
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C13H24N4O3S

DETAILS

Sigma Aldrich - 31510

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