コール酸メチル

Methyl cholate

HCID 10960835
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基本情報

CAS
1448-36-8
標準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
分子式
C25H42O5
平均分子量
422.6 g/mol
単同位体質量
422.30322444

名称と識別子

優先名称
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
現地名
コール酸メチル
英語名
Cholic acid methyl ester
分子式
C25H42O5
分子量
422.6

名称と別名

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)-
名称をさらに表示
コール酸メチル3α,7α,12α-トリオール-5β-24-コラン酸メチルエステル3β,7β,12α-トリヒドロキシ-5β-コラン-24-酸メチル3α,7α,12α-トリヒドロキシ-5β-コラン-24-酸メチルコール酸メチルエステルメチル (4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-4,7,11-トリヒドロキシ-9a,11a-ジメチル-ヘキサデカヒドロ-1H-シクロペンタ[a]フェナントレン-1-イル]ペンタノアート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

データベース識別子

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

物性

構造計算による物性

XLogP
3.9
極性表面積
87 Ų
水素結合供与体数
3
水素結合受容体数
5
回転可能結合数
5
重原子数
30

実験および物理化学的性質

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

2906；2906

3537；3537

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

物理化学的性質

融点
155 · 155-156°C
沸点
541.6 · 541.6±50.0 °C(Predicted)
比重(密度)
1.141 · 1.141±0.06 g/cm3(Predicted)
貯蔵温度
Sealed in dry,Room Temperature
溶解性
クロロホルム（微量）、DMSO（微量）、酢酸エチル（微量）、メタノール（微量）
酸解離定数(Pka)
14 · 14+-.0.70(Predicted)

化学的性質

化学的特性Off-White Solid

安全と法規制

GHS分類

GHS Classification · 6 件

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.

危険有害性情報

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%)

法規制情報

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

安全データ

化審法
(9)-472
hazard_code
Xi
safety_code
22-24/25

化学と産業

用途と製造

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

応用分野

使用A bile acid derivative as anti-inflammatory and antitumor agent.

上流・下流製品情報

サプライヤー100 社

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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