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

이름 및 식별자

우선 이름: 6-Acetylaminocaproic acid
IUPAC: 6-acetamidohexanoic acid
현지명: 아세타미도카프로익애씨드
영어명: 6-Acetamidohexanoic acid
분자식: C8H15NO3
분자량: 173.21

이름 및 동의어

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

이름 더 보기

아세타미도카프로익애씨드AACAe-Acetamidocaproic Acid6-acetylaminocaproicacid6-ACETAMINOHEXANOIC ACID

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 0.1
극성 표면적: 66.4 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 6
무거운 원자 수: 12
형식 전하: 0
복잡도: 156

실험 및 물리화학적 성질

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

물리화학적 성질

녹는점: 102 · 102-104 °C(lit.)
끓는 점: 303.86 °C · 303.86°C (rough estimate)
밀도: 1.1599 · 1.1599 (rough estimate)
굴절률: 1.459 · 1.4590 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: DMSO(적게), 메탄올(약간)에 용해됨
산도 계수 (pKa): 4.75 · 4.75±0.10(Predicted)
물리적 상태: 고체
색상: 흰색에서 황백색까지
Merck: 14 · 14,45
화장품 원료 기능: 항산화제
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)

화학적 성질

WHITE POWDER

안전 및 규제

GHS 분류

GHS Classification · 6건

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.

유해성 정보

Regulatory Information · 2건

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%)

규제 정보

Regulatory Information · 2건

Chemical: Hexanoic acid, 6-(acetylamino)-

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

안전 데이터

wgk: 3
HS 번호: 29241900
safety_code: 24/25

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 1건

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.

응용 분야

용도6-Acetamidohexanoic acid is used after oral administration of an antiulcer agent, zinc acexamate (ZAC) for treatment of gastric ulcer or small bowel inflammation.