[(2-{3-[2-(carbamimidoylsulfanyl)ethyl]phenyl}ethyl)sulfanyl]methanimidamide dihydrobromide

• ChemBase ID: 131580
• Molecular Formular: C12H20Br2N4S2
• Molecular Mass: 444.252
• Monoisotopic Mass: 441.94961266
• SMILES: c1cc(cc(c1)CCSC(=N)N)CCSC(=N)N.Br.Br
• Canonical SMILES: NC(=N)SCCc1cccc(c1)CCSC(=N)N.Br.Br
• InChI: InChI=1S/C12H18N4S2.2BrH/c13-11(14)17-6-4-9-2-1-3-10(8-9)5-7-18-12(15)16;;/h1-3,8H,4-7H2,(H3,13,14)(H3,15,16);2*1H
• InChIKey: WCXGFTJSDASEPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-{3-[2-(carbamimidoylsulfanyl)ethyl]phenyl}ethyl)sulfanyl]methanimidamide dihydrobromide
• IUPAC Traditional name: (2-{3-[2-(carbamimidoylsulfanyl)ethyl]phenyl}ethyl)sulfanylmethanimidamide dihydrobromide
• Synonyms: 1,3-PBIT dihydrobromide; 亚苯基-1,3-双(乙烷-2-异硫脲) 二氢溴酸; 1,3-PBIT 二氢溴酸

Database IDs

• PubChem SID: 24278654; 162225858
• PubChem CID: 11957662

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.1566784
• LogD (pH = 7.4): -2.0226214
• Log P: 2.6723878
• Molar Refractivity: 102.7342 cm^3
• Polarizability: 31.117144 Å^3
• Polar Surface Area: 99.74 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: 26-36
• 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
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... NOS2(4843), NOS3(4846)

DETAILS

Sigma Aldrich - P8227

Biochem/physiol Actions
有效的可诱导 NOS (iNOS) 抑制剂，Ki = 47nM；内皮 NOS (eNOS) 抑制剂 Ki = 9μM。