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Basic information
- CAS
30544-61-7- Standard SMILES
COc1ccc(N(CCCC(=O)O)C(=O)c2ccc(Cl)cc2)cc1- InChIKey
VUPBWNXFSDRWJE-UHFFFAOYSA-N- Molecular formula
- C18H18ClNO4
- Average molar mass
- 347.8 g/mol
- Monoisotopic mass
- 347.0924357
Names & identifiers
- Preferred name
- Clanobutin
- IUPAC
- 4-(N-(4-chlorobenzoyl)-4-methoxyanilino)butanoic acid
- English name
- clanobutin
- Molecular formula
- C18H18ClNO4
- Molecular weight
- 347.79
Names & synonyms
Clanobutin30544-61-7ClanobutineBykaheparClanobutinaClanobutinum4-(p-Chloro-N-(p-methoxyphenyl)benzamido)butyric acidW6Y945055S4-((4-Chlorobenzoyl)(4-methoxyphenyl)amino)butanoic acidDTXSID10184628RefChem:1267684-(4-chloro-N-(4-methoxyphenyl)benzamido)butyric acid
Show more names
Clanobutin sodiuMB-6518Lidan butyric acidIntermediate Impurity 794-(N-(4-chlorobenzoyl)-4-methoxyanilino)butanoicaci4-[p-Chlorobenzoyl(p-methoxyphenyl)amino]butyric acid4-(4-Chloro-N-(4-methoxyphenyl)benzamido)butanoic acid4-[(4-Chlorobenzoyl)(4-methoxyphenyl)amino]butyric acid
DTXCID50107119250-232-3Clanobutin [INN]4-(N-(4-chlorobenzoyl)-4-methoxyanilino)butanoic acidButanoic acid, 4-[(4-chlorobenzoyl)(4-methoxyphenyl)amino]-Clanobutin (INN)Butanoic acid, 4-((4-chlorobenzoyl)(4-methoxyphenyl)amino)-Clanobutine [INN-French]
Database identifiers
- CAS
30544-61-7- PubChem CID
- 35378
- DTXSID
DTXSID10184628- ChEMBL
CHEMBL2107589- ChEBI
CHEBI:135471- UNII
- W6Y945055S
- EC Number
- 250-232-3
- Nikkaji
- J20.282G
Properties
Computed structural propertiesFilling in
- XLogP
- 2.7
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 415
Physicochemical properties
- Melting point
- 115 · 115-116°
- Boiling point
- 562.4 · 562.4±50.0 °C(Predicted)
- Density
- 1.1976 · 1.1976 (rough estimate)
- refractive index
- 1.68 · 1.6800 (estimate)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 5.04 · 5.04(at 25℃)
- color
- White to Off-White
- Water Solubility
- 44.17 mg/L · 44.17mg/L(37 ºC)
- InChI
- InChI=1S/C18H18ClNO4/c1-24-16-10-8-15(9-11-16)20(12-2-3-17(21)22)18(23)13-4-6-14(19)7-5-13/h4-11H,2-3,12H2,1H3,(H,21,22)
- InChIKey
- VUPBWNXFSDRWJE-UHFFFAOYSA-N
- SMILES
- C(O)(=O)CCCN(C(=O)C1=CC=C(Cl)C=C1)C1=CC=C(OC)C=C1
- FDA UNII
- 6 Y945055S · W6Y945055S
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 18 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Other Safety InformationIMAP assessments - Butanoic acid, 4-[(4-chlorobenzoyl)(4-methoxyphenyl)amino]-: Environment tier I assessment；IMAP assessments - Butanoic acid, 4-[(4-chlorobenzoyl)(4-methoxyphenyl)amino]-: Human health tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)
Safety data
- Toxicity
- LD50 in rats (mg/kg): >2000 orally; 570 i.v. (Klemm)
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H315-H335
Chemistry & industry
Pharmacology
ATC Code
QA - Alimentary tract and metabolism；QA16 - Other alimentary tract and metabolism products；QA16Q - Other alimentary tract and metabolism products for veterinary use；QA16QA - Drugs for prevention and/or treatment of acetonemia；QA16QA05 - Clanobutin
Applications
UsesClanobutin inhibits gluconeogenesis in isolated perfused rat livers. it is a a choleretic and digestion-stimulating agent for animals.
Suppliers31 total
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
深圳市思美泉生物科技有限公司17683743113;18038040196 · [email protected]
湖北成海化工有限公司027-59220433 18327245847 · [email protected]
上海兴鲁化工科技有限公司02120970332 · [email protected]
武汉峰耀同辉化学制品有限公司027-87466205 15377579727 · [email protected]
Related reactions
4 records
Compound notes
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