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

• ChemBase ID: 154091
• Molecular Formular: C12H14N2O4S
• Molecular Mass: 282.31556
• Monoisotopic Mass: 282.06742794
• SMILES: Cc1c(n2c(c(c(=O)n2c1=O)C)CSCC(=O)O)C
• Canonical SMILES: OC(=O)CSCc1n2c(C)c(c(=O)n2c(=O)c1C)C
• InChI: InChI=1S/C12H14N2O4S/c1-6-8(3)13-9(4-19-5-10(15)16)7(2)12(18)14(13)11(6)17/h4-5H2,1-3H3,(H,15,16)
• InChIKey: QGILUUYBCLGCBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({2,6,7-trimethyl-3,5-dioxo-3H,5H-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]acetic acid
• IUPAC Traditional name: [({2,6,7-trimethyl-3,5-dioxo-[1,2]diazolo[1,2-a]pyrazol-1-yl}methyl)sulfanyl]acetic acid
• Synonyms: (2,6,7-Trimethyl-3,5-dioxo-3H,5H-pyrazolo[1,2-a]pyrazol-1-ylmethylsulfanyl)acetic acid; Carboxymethylthiobimane; Bimane mercaptoacetic acid

Database IDs

• CAS Number: 119843-35-5
• MDL Number: MFCD05861499
• Beilstein Number: 5582899
• PubChem SID: 162248230
• PubChem CID: 14009192

CALCULATED PROPERTIES

• Acid pKa: 4.0528355
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.24124
• LogD (pH = 7.4): -2.9103982
• Log P: 0.21758841
• Molar Refractivity: 72.8153 cm^3
• Polarizability: 26.996618 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4
• 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

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.0% (HPCE)
• Suitability: suitable for fluorescence
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C12H14N2O4S