CAS 57-08-9 6-Acetylaminocaproic acid (HCID 2005)

名称と識別子

優先名称: 6-Acetylaminocaproic acid
IUPAC: 6-acetamidohexanoic acid
現地名: 6-アセチルアミノヘキサン酸
英語名: 6-Acetamidohexanoic acid
分子式: C8H15NO3
分子量: 173.21

名称と別名

6-(Acetylamino)hexanoic acid6-Acetylaminocaproic acidepsilon-acetylaminocaproic acidN-acetylamino-6-hexanoic acidRefChem:1092156-Acetamidohexanoic acidacexamic acid57-08-9Hexanoic acid, 6-(acetylamino)-Plastenan6-Acetamidocaproic acidAcide acexamique

名称をさらに表示

6-アセチルアミノヘキサン酸アセトアミノカプロン酸プラステナン6-(アセチルアミノ)ヘキサン酸アセキサミン酸ε-アセトアミドカプロン酸アセキサム酸6-アセトアミドヘキサン酸6-アセトアミドヘキサン酸, 99%AACAe-Acetamidocaproic Acid6-acetylaminocaproicacid6-ACETAMINOHEXANOIC ACID

Acetaminocaproic acidCY 153AceminAEAH (base)Acido acexamicoN-Acetyl-6-aminohexanoic acidN-Acetyl-.epsilon.-aminocaproic acid.epsilon.-Acetamidocaproic acid

データベース識別子

CAS: 57-08-9
PubChem CID: 2005
DTXSID: DTXSID1045879
ChEMBL: CHEMBL2105922
ChEBI: CHEBI:134808
UNII: 7IC4BO7D3R
EC Number: 200-310-8
Nikkaji: J4.575F

物性

構造計算による物性

XLogP: 0.1
極性表面積: 66.4 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 6
重原子数: 12
形式電荷: 0
複雑度: 156

実験および物理化学的性質

Collision Cross Section141.4 Å² [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

物理化学的性質

融点: 102 · 102-104 °C(lit.)
沸点: 303.86 °C · 303.86°C (rough estimate)
比重(密度): 1.1599 · 1.1599 (rough estimate)
屈折率: 1.459 · 1.4590 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: DMSO（少量）、メタノール（少量）
酸解離定数(Pka): 4.75 · 4.75±0.10(Predicted)
外見: 個体
色: ホワイトからオフホワイト
Merck: 14 · 14,45
化粧品成分の機能: 抗酸化物質
InChI: InChI=1S/C8H15NO3/c1-7(10)9-6-4-2-3-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
InChIKey: WDSCBUNMANHPFH-UHFFFAOYSA-N
SMILES: C(O)(=O)CCCCCNC(C)=O
LogP: -0.5 · -0.500 (est)
CAS データベース: 57 · 57-08-9(CAS DataBase Reference)

化学的性質

化学的特性WHITE POWDER

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 50% (2 of 4) of reports.

Danger

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (50%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (50%): 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+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 2 of 4 reports by companies.；There are 2 notifications provided by 2 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 Information · 2 件

Chemical: Hexanoic acid, 6-(acetylamino)-

Status: Active Update: 07-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/30101

Hazard Classes and CategoriesSkin Irrit. 2 (50%)；Eye Dam. 1 (50%)；STOT SE 3 (50%)

法規制情報

Regulatory Information · 2 件

Chemical: Hexanoic acid, 6-(acetylamino)-

Status: Active Update: 07-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/30101

安全データ

wgk: 3
hs_code: 29241900
safety_code: 24/25

化学と産業

薬理情報

MeSH Pharmacological Classification · 1 件

Anti-inflammatory agents that are non-steroidal in nature. In addition to anti-inflammatory actions, they have analgesic, antipyretic, and platelet-inhibitory actions. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins. Inhibition of prostaglandin synthesis accounts for their analgesic, antipyretic, and platelet-inhibitory actions; other mechanisms may contribute to their anti-inflammatory effects.

応用分野

用途有機合成原料。

使用6-Acetamidohexanoic acid is used after oral administration of an antiulcer agent, zinc acexamate (ZAC) for treatment of gastric ulcer or small bowel inflammation.