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옥시부티닌 염화물

Oxybutynin Hydrochloride

HCID 91505
노트반응
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
1508-65-2
표준 SMILES
CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.Cl
InChIKey
SWIJYDAEGSIQPZ-UHFFFAOYSA-N
분자식
C22H32ClNO3
평균 분자량
393.9 g/mol
단동위원소 질량
393.2070716

개요

Oxybutynin Chloride is the chloride salt form of oxybutynin, a tertiary amine and anticholinergic agent with antispasmodic activity. Oxybutynin chloride exerts its antimuscarinic effect on bladder smooth muscle by blocking muscarinic receptors in smooth muscle, thereby inhibiting acetylcholine binding. This results in a relaxation of bladder smooth muscle, a reduction of involuntary muscle contractions and delays the initial desire to void.

이름 및 식별자

우선 이름
Oxybutynin Hydrochloride
IUPAC
4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate;hydrochloride
현지명
옥시부티닌 염화물
영어명
Oxybutynin hydrochloride
분자식
C22H32ClNO3
분자량
393.95

이름 및 동의어

Oxybutynin chlorideOxybutynin hydrochloride1508-65-2TropaxDitropan XlMJ 4309-1DTXSID3045356L9F3D9RENQNSC-759108MJ-4309-1DTXCID10253564-Diethylamino-2-butynyl phenyl(cyclohexyl)glycolate hydrochloride
이름 더 보기
옥시부티닌염화물옥시부티닌염화물(OXYBUTYNINCHLORIDE)옥시부티닌염산염CystrinDridaseInobasemj4309-1ditropanMJ 50-58Pollakisu
CHEBI:7857RefChem:58312Oxybutynin Chloride Extended Release4-(diethylamino)-2-butynyl ()-,alpha-phenylcyclohexaneglycolate Hydrochloride216-139-7Oxybutynin HClOxybutynin (chloride)Oxybutyninhydrochloride

데이터베이스 식별자

CAS
1508-65-2
PubChem CID
91505
DTXSID
DTXSID3045356
ChEMBL
CHEMBL1133
UNII

물성

구조 계산 물성

극성 표면적
49.8 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
4
회전 가능 결합 수
8
무거운 원자 수
27
형식 전하
0
복잡도
490

실험 및 물리화학적 성질

Human Drugs · 2건

FDA approved drugs -> Active ingredient

FDA approved drugs -> Active ingredient

Collision Cross Section186.1 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

물리화학적 성질

녹는점
122 · 122-124°C
저장 조건
room temp
용해도
2 O: · H2O: 용해성50mg/mL
물리적 상태
가루
색상
하얀색
수용성
2 O: · H2O: 50mg/mL
InChI
1S/C22H31NO3.ClH/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20;/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3;1H
InChIKey
SWIJYDAEGSIQPZ-UHFFFAOYSA-N
SMILES
Cl.CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c2ccccc2

화학적 성질

White to Off-White Solid

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 55 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Other Safety InformationIMAP assessments - Benzeneacetic acid, .alpha.-cyclohexyl-.alpha.-hydroxy-, 4-(diethylamino)-2-butynyl ester, hydrochloride: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (100%)

독성 정보

Drug Induced Liver Injury · 6건

Drug Induced Liver Injury Rank (DILIrank 2.0)

Oxybutynin chloride

vLess-DILI-concern

0

No match

DOI:10.1016/j.drudis.2016.02.015

안전 데이터

wgk
3
rtecs
GV2800000
독성
LD50 orally in rats: 1220 mg/kg (Goldenthal)
HS 번호
29221990
risk_code
22
hazard_code
Xn
safety_code
36
기존화학 물질
KE-09241

화학 및 산업

약리 정보

FDA Pharmacological Classification · 2건

OXYBUTYNIN CHLORIDE

Cholinergic Muscarinic Antagonists [MoA]; Cholinergic Muscarinic Antagonist [EPC]

MeSH Pharmacological Classification · 3건

Agents that inhibit the actions of the parasympathetic nervous system. The major group of drugs used therapeutically for this purpose is the MUSCARINIC ANTAGONISTS.

Drugs that bind to but do not activate MUSCARINIC RECEPTORS, thereby blocking the actions of endogenous ACETYLCHOLINE or exogenous agonists. Muscarinic antagonists have widespread effects including actions on the iris and ciliary muscle of the eye, the heart and blood vessels, secretions of the respiratory tract, GI system, and salivary glands, GI motility, urinary bladder tone, and the central nervous system.

Drugs used in the treatment of urological conditions and diseases such as URINARY INCONTINENCE and URINARY TRACT INFECTIONS.

응용 분야

용도An inhibitor of proliferation and supresses gene expression in bladder smooth muscle cells

상·하류 제품 정보

상류 원료

사이클로헥산올메틸산 나트륨메틸시클로헥실페닐글리콜레이트[4-(Diethylamino)-2-butynyl] acetate

공급사100 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

관련 반응

13건
반응 기록 만들기
HRID 219491 반응식
HRID 219491반응물로uspto-grants-2012_06
HRID 333519 반응식
HRID 333519반응물로uspto-grants-2014_11
HRID 403104 반응식
HRID 403104반응물로uspto-grants-2014_06
HRID 1060511 반응식
HRID 1060511반응물로uspto-grants-2003_02
HRID 1408260 반응식
HRID 1408260반응물로uspto-grants-2014_12
HRID 1496677 반응식
HRID 1496677반응물로uspto-grants-2015_12
HRID 1532921 반응식
HRID 1532921반응물로uspto-grants-2001_03
HRID 1629650 반응식
HRID 1629650반응물로uspto-grants-2014_07
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L9F3D9RENQ
EC Number
216-139-7
Hazard Classifications
Acute Tox. 4 Oral
스토리지 클래스
11 - Combustible Solids
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