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Molecule
ID:79110
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₁₂H₁₁BrN₂O₃S
Molecular Mass
343.19634
Exact Mass
341.96737522
Charge
0
InChI
InChI=1S/C12H11BrN2O3S/c1-15-12(16)11(13)10(7-14-15)19(17,18)8-9-5-3-2-4-6-9/h2-7H,8H2,1H3
InChIKey
ICJYBAMRYLSLQT-UHFFFAOYSA-N
Canonic Smiles
Cn1ncc(c(c1=O)Br)S(=O)(=O)Cc1ccccc1
Isomeric Smiles
S(=O)(=O)(c1c(c(=O)n(nc1)C)Br)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
19.655891
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.2699088
LogD (pH = 7.4)
1.2699088
Log P
1.2699088
Molar Refractivity
76.9866
Polarizability
29.375477
Polar Surface Area
66.81
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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General Information
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IUPAC name
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IUPAC Traditional name
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Molecular Spectra
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Sigma Aldrich
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From Data Sources
Bioactivity
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PubChem BioAssay
Data Source
Commercial Catalog
Apollo Scientific
OR21546
Sigma Aldrich
B7936
Academic Data
PubChem
2774700
Names and Identifiers
Synonyms
5-(benzylsulphonyl)-4-bromo-2-methyl-2,3-dihydropyridazin-3-one
5-(Benylsulfonyl)-4-bromo-2-methyl-3(2H)-pyridazinone
BBMP
IUPAC name
4-bromo-2-methyl-5-phenylmethanesulfonyl-2,3-dihydropyridazin-3-one
IUPAC Traditional name
4-bromo-2-methyl-5-phenylmethanesulfonylpyridazin-3-one
Registration numbers
PubChem CID
2774700
PubChem SID
162043873
MDL Number
MFCD00828832
CAS Number
97120-13-3
Properties
Safety Information
German water hazard class
3
Source
GHS Pictograms
Acute toxicity (oral, dermal, inhalation), category 4
Skin irritation, category 2
Eye irritation, category 2
Skin sensitisation, category 1
Specific Target Organ Toxicity – Single exposure, category 3
Source
GHS Precautionary statements
P305+P351+P338
Source
Storage Temperature
2-8°C
Source
GHS Signal Word
Warning
Source
GHS Hazard statements
H302
-
H319
Source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
Source
Risk Statements
22
-
36
Source
European Hazard Symbols
Harmful (Xn)
Source
MSDS Link
Download link
Source
Safety Statements
26
Source
Product Information
Empirical Formula (Hill Notation)
C12H11BrN2O3S
Source
Purity
≥98% (HPLC)
Source
Physical Property
Apperance
solid
Source
Solubility
DMSO: soluble16 mg/mL
Source
H2O: <2 mg/mL
Source
Molecule Details
Sigma Aldrich
B7936
Biochem/physiol Actions
BBMP is a mitochondrial permeability transition pore (PTP) inhibitor. PTP inhibitors and mitochondrial depolarization are potential therapeutics for neurodegenerative diseases.
References
PubChem Literature
No Data Available
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Bioactivity
PubChem BioAssay
Harmful (Xn)