sodium ({[({2,6,7-trimethyl-3,5-dioxo-3H,5H-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)carbamoyl]methyl}sulfanyl)sulfonate

• ChemBase ID: 154097
• Molecular Formular: C12H14N3NaO6S2
• Molecular Mass: 383.37583
• Monoisotopic Mass: 383.02217146
• SMILES: Cc1c(n2c(c(c(=O)n2c1=O)C)CNC(=O)CSS(=O)(=O)[O-])C.[Na+]
• Canonical SMILES: O=C(CSS(=O)(=O)[O-])NCc1n2c(C)c(c(=O)n2c(=O)c1C)C.[Na+]
• InChI: InChI=1S/C12H15N3O6S2.Na/c1-6-8(3)14-9(7(2)12(18)15(14)11(6)17)4-13-10(16)5-22-23(19,20)21;/h4-5H2,1-3H3,(H,13,16)(H,19,20,21);/q;+1/p-1
• InChIKey: CFJHROSVZGHNCG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium ({[({2,6,7-trimethyl-3,5-dioxo-3H,5H-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)carbamoyl]methyl}sulfanyl)sulfonate
• IUPAC Traditional name: sodium {[({2,6,7-trimethyl-3,5-dioxo-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)carbamoyl]methyl}sulfanylsulfonate
• Synonyms: Thiosulfuric acid S-{2-oxo-2-{[(2,5,6-trimethyl-1,7-dioxo-1H,7H-pyrazolo[1,2-a]pyrazol-3-yl)methyl]amino}ethyl}ester monosodium salt; TS-Link™ Bimane thiosulfate sodium salt; Thiosulfuric acid S-{2-oxo-2-{[(2,5,6-trimethyl-1,7-dioxo-1H,7H-pyrazolo[1,2-a]pyrazol-3-yl)methyl]amino}ethyl}ester 单钠盐; TS-Link™ Bimane thiosulfate 钠盐

Database IDs

• CAS Number: 852178-18-8
• MDL Number: MFCD12912387
• PubChem SID: 162248236
• PubChem CID: 23683319

CALCULATED PROPERTIES

• Acid pKa: -1.3943107
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.414921
• LogD (pH = 7.4): -3.414933
• Log P: -2.446399
• Molar Refractivity: 83.8664 cm^3
• Polarizability: 32.395977 Å^3
• Polar Surface Area: 126.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Fluorescence: λex 386 nm; λem 480 nm in 0.1 M phosphate pH 7.0

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.0% (HPCE)
• Suitability: corresponds for coupling to thiols
• Empirical Formula (Hill Notation): C12H14N3NaO6S2

DETAILS

Sigma Aldrich - 61350

Legal Information
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