2-(1-{2-[(benzylsulfanyl)[(chlorocuprio)sulfanyl]methylidene]hydrazin-1-ylidene}ethyl)pyridine

• ChemBase ID: 154391
• Molecular Formular: C15H14ClCuN3S2
• Molecular Mass: 399.42076
• Monoisotopic Mass: 397.96136464
• SMILES: C/C(=N\N=C(\SCc1ccccc1)/S[Cu]Cl)/c1ccccn1
• Canonical SMILES: Cl[Cu]S/C(=N\N=C(\c1ccccn1)/C)/SCc1ccccc1
• InChI: InChI=1S/C15H15N3S2.ClH.Cu/c1-12(14-9-5-6-10-16-14)17-18-15(19)20-11-13-7-3-2-4-8-13;;/h2-10H,11H2,1H3,(H,18,19);1H;/q;;+2/p-2
• InChIKey: MGXCRQNCPJBYKM-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{2-[(benzylsulfanyl)[(chlorocuprio)sulfanyl]methylidene]hydrazin-1-ylidene}ethyl)pyridine
• IUPAC Traditional name: 2-(1-{2-[(benzylsulfanyl)[(chlorocuprio)sulfanyl]methylidene]hydrazin-1-ylidene}ethyl)pyridine
• Synonyms: Bis-[chloro[phenylmethyl [1-(2-pyridinyl)ethylidene]hydrazinecarbodithioato-N2,N2′,S1’]-copper]; Cu(II) complex of the Schiff base product of condensation of S-benzyl dithiocarbazate and 2-acetylpyridine; [1-(2-pyridinyl)ethylidene]-Hydrazinecarbodithioic acid, phenylmethyl ester, copper complex; NSC 295642

Database IDs

• CAS Number: 77111-29-6
• PubChem SID: 162248530
• PubChem CID: 10763448

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3757942
• LogD (pH = 7.4): 3.3763924
• Log P: 3.3764
• Molar Refractivity: 93.3229 cm^3
• Polarizability: 39.054684 Å^3
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >5 mg/mL
• Apperance: dark green solid

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C30H28Cl2Cu2N6S4

DETAILS

Sigma Aldrich - N9413

Biochem/physiol Actions
NSC 295642 is a potent inhibitor of cell migration. Cell migration is a basic biological process involved in a range of normal and pathological events, including wound healing, embryonic and tissue development, immune function and inflammation, angiogenesis and tumor metastasis. Therefore, cell migration can be adapted as an important biological tool to monitor several physiological processes as well as development of cancer. Accordingly, a potent inhibitor of cell migration, such as NSC 295642 can elucidate the intrinsic molecular mechanism of many biochemical events.