아세토헥사마이드

아세토헥사마이드 · 아세토헥사미드 · dymelor · Cyclamide · u14812 · u-14812 · dimelin · dimelor

https://huagongshe.com/ko/chemical/1989

식별자 및 물리적 특성

CAS No.	968-81-0
분자식	C15H20N2O4S
평균 분자량	324.4 g/mol
단동위원소 질량	324.1143783 g/mol
SMILES	CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey	VGZSUPCWNCWDAN-UHFFFAOYSA-N
PubChem CID	1989
ChEMBL	CHEMBL1589
ChEBI	CHEBI:28052
EC No.	213-530-4
DTXSID	DTXSID7020007
현지명	아세토헥사마이드

화학 및 물리적 성질

XLogP	2.4
극성 표면적	101
수소 결합 공여자 수	2
수소 결합 수용자 수	4
회전 가능 결합 수	4
무거운 원자 수	22
형식 전하	0
복잡도	498
의약품	Pharmaceuticals -> Listed in ZINC15
LogP(분배 계수)	log Kow= 2.442.71.87
냄새	PRACTICALLY ODORLESS
Color/Form	Crystals from 90% aq ethanolWHITE CRYSTALLINE POWDER
용해도	less than 1 mg/mL at 64 °F (NTP, 1992)PRACTICALLY INSOL IN WATER & ETHERSLIGHTLY SOL IN ALCOHOL & CHLOROFORMSOL IN PYRIDINE & DILUTE SOLN OF ALKALI HYDROXIDESINSOL IN ETHYL ACETATESPARINGLY SOL IN DIOXANESoluble in pyridineslightly soluble in alcohol, chloroform. Insoluble in ether.In water, 0.00343 mg/l @ 37 °CDMSO: ~45 mg/mL
Human Drugs	Breast FeedingLactationMilk, HumanHypoglycemic AgentsSulfonylurea CompoundsFDA approved drugs -> Active ingredientPharmaceuticals
녹는점	370 to 374 °F (NTP, 1992)188-190 °C188 - 190 °C188-190° (GB 912789)mp 175-177° (Marshall)
Physical Description	Acetohexamide is a white fluffy crystalline powder with almost no odor. (NTP, 1992)Solid
Dissociation Constants	PKA= 6.6
Collision Cross Section	189.29 Å² [M+Na]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]178.2 Å² [M+H]+ [CCS Type: TW
Other Experimental Properties	From dil ethanol, mp 175-177 °C
밀도	1.2528 (rough estimate)
굴절률	1.6930 (estimate)
저장 조건	Refrigerator
물리적 상태	고체
pKa(산도 계수)	4.32±0.10(Predicted)
색상	하얀색
용해도	0.25g/L(25℃)
주요 응용	법의학 및 독성학의약품(소분자)
InChI	1S/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)
InChIKey	VGZSUPCWNCWDAN-UHFFFAOYSA-N
SMILES	CC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)NC2CCCCC2
EPA	Acetohexamide (968-81-0)

안전 및 규제

GHS 분류	Not Classified
기타 안전 정보	IMAP assessments - Benzenesulfonamide, 4-acetyl-N-[(cyclohexylamino)carbonyl]-: Human health tier I assessment
화재 위험	Flash point data for this chemical are not availablehowever, it is probably combustible. (NTP, 1992)
건강 유해성	SYMPTOMS: Symptoms of exposure to this compound include nausea, vomiting, epigastric pain, dizziness, weakness, paresthesia and sensitivity reactions with fever, eosinophilia, skin rashes, cholestatic jaundice and blood disorders including aplastic anemia, leukopenia, agranulocytosis and thrombocytopenia. Other symptoms include pancytopenia, hemolytic anemia, photosensitivity, hemorrhage (rarely), increases serum alkaline phosphatase and hypoglycemia reactions including coma and death (rarely). It can cause an intolerance to alcohol with flushing, palpitations and nausea. It can also cause headache, diarrhea and alteration in liver function tests. Stillbirth may occur.
FDA 요건	Manufacturers, packers, and distributors of drug and drug products for human use are responsible for complying with the labeling, certification, and usage requirements as prescribed by the Federal Food, Drug, and Cosmetic Act, as amended (secs 201-902, 52 Stat. 1040 et seq., as amended21 U.S.C. 321-392).
반응성 그룹	Amides and Imides
Special Reports	DHEW/NCIBioassay of Acetohexamide for Possible Carcinogenicity (1980) Technical Rpt Series No.50 DHEW Pub No. (NIH) 78-850
Reactivity Profile	An amide. Organic amides/imides react with azo and diazo compounds to generate toxic gases. Flammable gases are formed by the reaction of organic amides/imides with strong reducing agents. Amides are very weak bases (weaker than water). Imides are less basic yet and in fact react with strong bases to form salts. That is, they can react as acids. Mixing amides with dehydrating agents such as P2O5 or SOCl2 generates the corresponding nitrile. The combustion of these compounds generates mixed oxides of nitrogen (NOx).
Air and Water Reactions	Water insoluble.
Hazard Classes and Categories	Not Classified
소화

용도

Acetohexamide is a sulfonylurea derivative. Acetohexamide is a hyopglycemic agent with moderate uricosuric activity. Acetohexamide is a first generation medication used in the treatment of diabetes metilus type 2.

일반 설명

Acetohexamide is 4-acetyl-N-[(cyclohexylamino)carbonyl]benzenesulfonamide; or 1-[(p-acetylphenyl)sulfonyl]-3-cyclohexylurea; or 1-(p-acetylbenzenesulfonyl)-3-cyclohexylurea(generic). Acetohexamide incorporates the nearly optimal(for potency) cyclohexyl moiety in the “right-hand” sideof its molecular structure, but a p-acetyl substituent on the“left-side” benzene ring that decreases lipophilicity and israpidly biotransformed by reduction to an active metabolitethat is cleared relatively rapidly (see preceding discussion) independentlyof any P450s.