methyl 2-{[(4-methyl-5-oxo-3-propoxy-4,5-dihydro-1H-1,2,4-triazole-1-carbonyl)(sodio)amino]sulfonyl}benzoate

• ChemBase ID: 157674
• Molecular Formular: C15H17N4NaO7S
• Molecular Mass: 420.37285
• Monoisotopic Mass: 420.07156419
• SMILES: CCCOc1nn(c(=O)n1C)C(=O)N([Na])S(=O)(=O)c1ccccc1C(=O)OC
• Canonical SMILES: CCCOc1nn(c(=O)n1C)C(=O)N(S(=O)(=O)c1ccccc1C(=O)OC)[Na]
• InChI: InChI=1S/C15H18N4O7S.Na/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3;/h5-8H,4,9H2,1-3H3,(H,17,21);/q;+1/p-1
• InChIKey: JRQGDDUXDKCWRF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(4-methyl-5-oxo-3-propoxy-4,5-dihydro-1H-1,2,4-triazole-1-carbonyl)(sodio)amino]sulfonyl}benzoate
• IUPAC Traditional name: methyl 2-[4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl(sodio)aminosulfonyl]benzoate
• Synonyms: 2-[(4-Methyl-5-oxo-3-propoxy-1,2,4-triazolin-1-yl)carbamidosulfonyl]benzoic acid methyl ester sodium salt; Propoxycarbazone sodium salt; 2-[(4-甲基-5-氧代-3-丙氧基-1,2,4-三唑啉-1-基)脲基磺酰基]苯甲酸甲酯 钠盐; 丙苯磺隆 钠盐

Database IDs

• CAS Number: 181274-15-7
• MDL Number: MFCD04112619
• PubChem SID: 162251811; 24860690
• PubChem CID: 12056759

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.5125
• LogD (pH = 7.4): 1.5125
• Log P: 1.5125
• Molar Refractivity: 92.0112 cm^3
• Polarizability: 37.96716 Å^3
• Polar Surface Area: 125.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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): C15H17N4NaO7S

DETAILS

Sigma Aldrich - 33985

Legal Information
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