Methyl cholate

HCID 10960835
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기본 정보

CAS
1448-36-8
표준 SMILES
COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey
DLYVTEULDNMQAR-SRNOMOOLSA-N
분자식
C25H42O5
평균 분자량
422.6 g/mol
단동위원소 질량
422.30322444

이름 및 식별자

우선 이름
Methyl cholate
IUPAC
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
영어명
Cholic acid methyl ester
분자식
C25H42O5
분자량
422.6

이름 및 동의어

Methyl cholate1448-36-8Cholic acid, methyl esterE1P59HQX4Qmethyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoateNSC-126794methyl (4R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-17-yl)pentanoateRefChem:817676215-903-7CHOLIC ACID METHYL ESTERMFCD00064934Cholan-24-oic acid, 3,7,12-trihydroxy-, methyl ester, (3alpha,5beta,7alpha,12alpha)-
이름 더 보기
Methyl cholateseeCholic acid methylMethyl Cholate >Methyl cholate, 98+%Methyl Cholate, ≥ 97.0%Cholic Αcid Μethyl ΕsterMethyl Cholate See C432610
(R)-methyl 4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoateMethyl 3.alpha.,7.alpha.,12.alpha.-trihydroxy-5.beta.-cholanoateUNII-E1P59HQX4Qmethyl (R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoateMethyl (R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-Trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoateEINECS 215-903-7NSC 126794A1CBA

데이터베이스 식별자

CAS
1448-36-8
PubChem CID
10960835
DTXSID
DTXSID40932412
ChEMBL
CHEMBL1078052
ChEBI
CHEBI:177012
UNII
E1P59HQX4Q
EC Number
215-903-7
Nikkaji
J21.486H

물성

구조 계산 물성

XLogP
3.9
극성 표면적
87 Ų
수소 결합 공여자 수
3
수소 결합 수용자 수
5
회전 가능 결합 수
5
무거운 원자 수
30

실험 및 물리화학적 성질

Physical DescriptionSolid; [Sigma-Aldrich MSDS]
Kovats Retention Index · 2건

2906；2906

3537；3537

Collision Cross Section198.1 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

물리화학적 성질

녹는점
155 · 155-156°C
끓는 점
541.6 · 541.6±50.0 °C(Predicted)
밀도
1.141 · 1.141±0.06 g/cm3(Predicted)
저장 조건
Sealed in dry,Room Temperature
용해도
클로로포름(약간 용해됨), DMSO(약간 용해됨), 에틸아세테이트(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa)
14 · 14+-.0.70(Predicted)

화학적 성질

Off-White Solid

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.

Warning

H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 4 reports by companies.；There is 1 notification provided by 3 of 4 reports by companies with hazard statement code(s).；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.

유해성 정보

Regulatory InformationStatus: Active Update: 28-05-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/6376
Hazards SummaryMay cause gastrointestinal disturbances, based on human evidence; [Sigma-Aldrich MSDS] See Cholic acid and Sodium deoxycholate.
Hazard Classes and CategoriesAcute Tox. 4 (75%)；Skin Irrit. 2 (75%)；Eye Irrit. 2 (75%)

규제 정보

Regulatory InformationStatus: Active Update: 28-05-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/6376

안전 데이터

hazard_code
Xi
safety_code
22-24/25

화학 및 산업

용도 및 제조

UsesUsed as an intermediate; [ExPub: ECHA REACH Registrations]

응용 분야

용도A bile acid derivative as anti-inflammatory and antitumor agent.

상·하류 제품 정보

공급사100 곳

上海康恩博医药科技有限公司17510465506 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

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