12-bromo-4,8-dioxa-2,5-diazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraen-3-one

• ChemBase ID: 132940
• Molecular Formular: C9H5BrN2O3
• Molecular Mass: 269.0516
• Monoisotopic Mass: 267.94835403
• SMILES: c1cc2c(cc1Br)n1c(noc1=O)CO2
• Canonical SMILES: Brc1ccc2c(c1)n1c(CO2)noc1=O
• InChI: InChI=1S/C9H5BrN2O3/c10-5-1-2-7-6(3-5)12-8(4-14-7)11-15-9(12)13/h1-3H,4H2
• InChIKey: MUDRLQRJCGJJTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-bromo-4,8-dioxa-2,5-diazatricyclo[7.4.0.0^2,^6]trideca-1(9),5,10,12-tetraen-3-one
• IUPAC Traditional name: 12-bromo-4,8-dioxa-2,5-diazatricyclo[7.4.0.0^2,^6]trideca-1(9),5,10,12-tetraen-3-one
• Synonyms: 4H-8-Bromo-1,2,4-oxadiazolo[3,4-d]benz[b][1,4]oxazin-1-one; NS 2028

Database IDs

• CAS Number: 204326-43-2
• MDL Number: MFCD01530052
• PubChem SID: 162227217; 24278068
• PubChem CID: 4551

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0014803
• LogD (pH = 7.4): 2.0014803
• Log P: 2.0014803
• Molar Refractivity: 53.417 cm^3
• Polarizability: 20.76752 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 2-hydroxypropyl-β-cyclodextrin: insoluble; DMSO: soluble13 mg/mL; ethanol: soluble4.8 mg/mL; H2O: insoluble
• Apperance: white solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... GUCY1A2(2977), GUCY1A3(2982), GUCY1B2(2974), GUCY1B3(2983)

DETAILS

Sigma Aldrich - N211

Biochem/physiol Actions
Specific, soluble guanylyl cyclase inhibitor.
Legal Information
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