methyl 3-({[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]amino}sulfonyl)thiophene-2-carboxylate

• ChemBase ID: 158092
• Molecular Formular: C12H13N5O6S2
• Molecular Mass: 387.39152
• Monoisotopic Mass: 387.03072516
• SMILES: Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC
• Canonical SMILES: COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC
• InChI: InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)
• InChIKey: AHTPATJNIAFOLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]amino}sulfonyl)thiophene-2-carboxylate
• IUPAC Traditional name: harmony
• Synonyms: Harmony; Thifensulfuron-methyl; 噻吩黄隆; 噻吩磺隆

Database IDs

• CAS Number: 79277-27-3
• MDL Number: MFCD00468118
• Beilstein Number: 7448062
• PubChem SID: 162252228; 24869674
• PubChem CID: 73674

CALCULATED PROPERTIES

• Acid pKa: 5.2038603
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.6188475
• LogD (pH = 7.4): 0.98778045
• Log P: 2.0244117
• Molar Refractivity: 89.272 cm^3
• Polarizability: 33.392895 Å^3
• Polar Surface Area: 149.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XM8463000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C12H13N5O6S2

DETAILS

Sigma Aldrich - 46028

Legal Information
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