sodium 3-({2-[N-(2,6-dimethylphenyl)-2-hydroxyacetamido]ethyl}sulfanyl)-2-hydroxypropanoate

• ChemBase ID: 157501
• Molecular Formular: C15H20NNaO5S
• Molecular Mass: 349.37777
• Monoisotopic Mass: 349.09598803
• SMILES: Cc1cccc(c1N(CCSCC(C(=O)[O-])O)C(=O)CO)C.[Na+]
• Canonical SMILES: OCC(=O)N(c1c(C)cccc1C)CCSCC(C(=O)[O-])O.[Na+]
• InChI: InChI=1S/C15H21NO5S.Na/c1-10-4-3-5-11(2)14(10)16(13(19)8-17)6-7-22-9-12(18)15(20)21;/h3-5,12,17-18H,6-9H2,1-2H3,(H,20,21);/q;+1/p-1
• InChIKey: AVSNXORCABRXGJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-({2-[N-(2,6-dimethylphenyl)-2-hydroxyacetamido]ethyl}sulfanyl)-2-hydroxypropanoate
• IUPAC Traditional name: sodium 3-({2-[N-(2,6-dimethylphenyl)-2-hydroxyacetamido]ethyl}sulfanyl)-2-hydroxypropanoate
• Synonyms: Sodium 3-{2-[(2,6-dimethylphenyl)(2-hydroxyacetyl)amino]ethylsulfanyl}-2-hydroxypropionate; Dimethachlor Metabolite SYN 528702 sodium salt; 3-{2-[(2,6-二甲基苯基)(2-羟基乙酰基)氨基]乙基磺酰}-2-羟基丙酸钠; 二甲草胺代谢物 SYN 528702 钠盐

Database IDs

• CAS Number: 1228182-52-2
• MDL Number: MFCD16652582
• PubChem SID: 162251638
• PubChem CID: 71312529

CALCULATED PROPERTIES

• Acid pKa: 3.3818662
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.287766
• LogD (pH = 7.4): -2.5902903
• Log P: 0.81713825
• Molar Refractivity: 96.1099 cm^3
• Polarizability: 32.71269 Å^3
• Polar Surface Area: 100.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C15H20NNaO5S

DETAILS

Sigma Aldrich - 32497

Legal Information
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