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Molecule
ID:130331
Structure
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Functional Group
Text
General Information
Structure
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Molecular Formula
C₁₅H₁₀BrClN₄S
Molecular Mass
393.6887
Exact Mass
391.94980702
Charge
0
InChI
InChI=1S/C15H10BrClN4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)17)10-6-12(16)22-15(10)21(8)13/h2-6H,7H2,1H3
InChIKey
UMSGKTJDUHERQW-UHFFFAOYSA-N
Canonic Smiles
Brc1cc2c(s1)n1c(CN=C2c2ccccc2Cl)nnc1C
Isomeric Smiles
Clc1ccccc1C1=NCc2nnc(C)n2c2c1cc(Br)s2
Calculated Properties
JChem
Acid pKa
18.492392
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6735425
LogD (pH = 7.4)
2.6841629
Log P
2.6843
Molar Refractivity
101.9274
Polarizability
34.348667
Polar Surface Area
43.07
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Properties
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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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Brotizolam
PubChem
2451
Commercial Catalog
TRC
B689280
Names and Identifiers
IUPAC Traditional name
brotizolam
IUPAC name
4-bromo-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0
2
,
6
]trideca-2(6),4,7,10,12-pentaene
Synonyms
Brotizolam
Lendorm
2-Bromo-4-(2-chlorophenyl)-9-methyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine
WE 941
2-Bromo-4-(o-chlorophenyl)-9-methyl-6H-thieno[3,2-f]-s-triazolo[4,3-a][1,4]diazepine
Mederantil
Lendormin
Sintonal
WE 941BS
Registration numbers
KEGG ID
D01744
CAS Number
57801-81-7
Chemspider ID
2357
Unique Ingredient Identifier
5XZM1R3DKF
PubChem CID
2451
Wikipedia Title
Brotizolam
ATC CODE
N05CD09
CHEMBL
32479
PubChem SID
162224610
Properties
Pharmacology Properties
Excretion
Renal
Source
Metabolism
Hepatic
Source
Half Life
4.4 hours (range, 2.6–6.9 h)
Source
Legal Status
Schedule IV (US)
Source
Admin Routes
Oral
Source
Bioavailability
48-95%
Source
Product Information
Certificate of Analysis
Download link
Source
Physical Property
Solubility
Dichloromethane
Source
Chloroform
Source
DMSO
Source
Methanol
Source
Melting Point
204-206°C (dec.)
Source
Apperance
Tan Solid
Source
Safety Information
MSDS Link
Download link
Source
Storage Condition
Controlled Substance, -20°C Freezer
Source
Molecule Details
Wikipedia
Brotizolam
TRC
B689280
A hypnotic and a sedative, also used in veterinary medicine as an appetite stimulant
References
PubChem Literature
From Data Sources
•
Nishino, T., et al.: J. Pharmacol. Sci., 107, 349 (2008)
•
Sato, T., et al.: J. Med. Chem., 51, 7705 (2008)
•
Ma, C., et al.: J. Pharm. Biomed. Anal., 47, 677 (2008)
•
Yamashiro, T., et al.: J. Clin. Pharm, Ther., 33, 273 (2008)
Bioactivity
PubChem BioAssay
Registration numbers
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KEGG ID
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CAS Number
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Chemspider ID
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Unique Ingredient Identifier
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PubChem CID
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Wikipedia Title
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ATC CODE
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CHEMBL
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PubChem SID
