Basic information
- CAS
307002-71-7- Standard SMILES
O=C(NCCCCN1CCOCC1)c1cc2ccccc2o1- InChIKey
KUJQEQAVMNFFAO-UHFFFAOYSA-N- Molecular formula
- C17H22N2O3
- Average molar mass
- 302.37 g/mol
- Monoisotopic mass
- 302.16304257
Overview
N-[4-(4-morpholinyl)butyl]-2-benzofurancarboxamide is a member of benzofurans.
Names & identifiers
- Preferred name
- CL82198
- IUPAC
- N-(4-morpholin-4-ylbutyl)-1-benzofuran-2-carboxamide
- English name
- Cl 82198 hydrochloride
- Molecular formula
- C17H22N2O3
- Molecular weight
- 302.37
Names & synonyms
307002-71-7CL82198N-[4-(morpholin-4-yl)butyl]-1-benzofuran-2-carboxamideN-(4-(morpholin-4-yl)butyl)-1-benzofuran-2-carboxamideRefChem:126673cl-82198N-(4-morpholinobutyl)benzofuran-2-carboxamideBenzofuran-2-carboxylic acid (4-morpholin-4-yl-butyl)-amide2-Benzofurancarboxamide, N-[4-(4-morpholinyl)butyl]-MFCD12828877N-[4-(4-Morpholinyl)butyl]-2-benzofurancarboxamideCHEMBL116757
Show more names
CL-82198 (CL82198CL 82198 hydrochloriCl 82198 hydrochlorideCL-82198, 10 mM in DMSOCL-82198 >=98% (HPLC), powderCL-82198, Matrix metalloprotinase -13 (MMP-13) inhibitor
SCHEMBL13738786DTXSID50587891NSC727677NSC-727677N-[4-(4-Morpholinyl)butyl]-2-benzofurancarboxamide hydrochlorideCL 82198N-[4-(MORPHOLINMLS006011944
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 54.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 358
Physicochemical properties
- Boiling point
- 515.6 · 515.6±40.0 °C(Predicted)
- Density
- 1.159 · 1.159±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- 10 mg/mL · DMSO: >10mg/mL
- pka
- 14.19 · 14.19±0.46(Predicted)
- form
- powder
- color
- white to off-white
- Stability
- 2 years · Stable for 2 years from date of purchase as supplied. Solutions in DMSO may be stored at -20°C for up to 6 months.
- InChI
- 1S/C17H22N2O3/c20-17(16-13-14-5-1-2-6-15(14)22-16)18-7-3-4-8-19-9-11-21-12-10-19/h1-2,5-6,13H,3-4,7-12H2,(H,18,20)
- InChIKey
- KUJQEQAVMNFFAO-UHFFFAOYSA-N
- SMILES
- O=C(NCCCCN1CCOCC1)c2cc3ccccc3o2
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationCompounds that inhibit the enzyme activity or activation of MATRIX METALLOPROTEINASES.
Applications
DescriptionCL 82,198 is a selective inhibitor of human collagenase-3, also known as matrix metalloproteinase-13 (MMP-13), producing 89% inhibition at 10 μg/ml. It is without effect against MMP-1, MMP-9 or TNF-α converting enzyme. CL 82,198 is used to evaluate the role of MMP-13 in diverse processes, including cancer cell migration, acute lung injury, and joint degeneration associated with osteoarthritis.
UsesCL-82198 is a selective inhibitor of human collagenase-3, known as matrix metalloproteinase-13.
Suppliers46 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海优宁维生物科技股份有限公司15921930842 15921930842 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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