sodium [(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)(methyl)amino]methanesulfonate hydrate

• ChemBase ID: 158240
• Molecular Formular: C13H18N3NaO5S
• Molecular Mass: 351.35389
• Monoisotopic Mass: 351.08648597
• SMILES: Cc1c(c(=O)n(n1C)c1ccccc1)N(C)CS(=O)(=O)[O-].O.[Na+]
• Canonical SMILES: CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)[O-].O.[Na+]
• InChI: InChI=1S/C13H17N3O4S.Na.H2O/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11;;/h4-8H,9H2,1-3H3,(H,18,19,20);;1H2/q;+1;/p-1
• InChIKey: UNZIDPIPYUMVPA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium [(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)(methyl)amino]methanesulfonate hydrate
• IUPAC Traditional name: sodium metamizole(1-) hydrate
• Synonyms: Metamizol; Methapyrone; Dipyron monohydrate; 二吡喃酮; 诺瓦经; 安乃近 水合物

Database IDs

• CAS Number: 5907-38-0
• MDL Number: MFCD00150293
• Beilstein Number: 3865381
• PubChem SID: 24869965; 162252376
• PubChem CID: 23674183

CALCULATED PROPERTIES

• Acid pKa: -1.2302347
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.2487726
• LogD (pH = 7.4): -2.2488215
• Log P: -0.8157939
• Molar Refractivity: 78.9195 cm^3
• Polarizability: 30.30252 Å^3
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: PB1320000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 63
• Safety Statements: 36/37
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H361
• GHS Precautionary statements: P281
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• Storage Temperature: 2-8°C

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C13H16N3NaO4S · H2O

DETAILS

Sigma Aldrich - 46232

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC