CAS 18263-25-7 2-Bromohexadecanoic acid (HCID 82145)

개요

2-bromohexadecanoic acid is a bromo fatty acid that is hexadecanoic (palmitic) acid carrying a single bromo substituent at position 2. It has a role as a fatty acid oxidation inhibitor. It is a 2-bromocarboxylic acid, a long-chain fatty acid, a straight-chain fatty acid and a bromo fatty acid. It is functionally related to a hexadecanoic acid.

이름 및 식별자

우선 이름: 2-Bromohexadecanoic acid
IUPAC: 2-bromohexadecanoic acid
영어명: 2-Bromohexadecanoic acid
분자식: C16H31BrO2
분자량: 335.32

이름 및 동의어

2-Bromohexadecanoic acid18263-25-72-Bromopalmitic acid2-Bromopalmitatealpha-Bromopalmitic acid2-bromo-hexadecanoic acidDTXSID00377347EI4G5X28ZNSC-58378DTXCID8017734CHEBI:133152alpha-bromopalmitate

이름 더 보기

A-BROMOPALMITIC ACIDα-Bromopalmitic acidBromohexadecanoicacid2-bromo-hexadecanoicaci2-Bromohexadecanoicacid97%

RefChem:467285242-137-0Hexadecanoic acid, 2-bromo-.alpha.-Bromopalmitic acidMFCD00004215CHEMBL118417UNII-7EI4G5X28ZEINECS 242-137-0

데이터베이스 식별자

CAS: 18263-25-7
PubChem CID: 82145
DTXSID: DTXSID0037734
ChEMBL: CHEMBL118417
ChEBI: CHEBI:133152
UNII: 7EI4G5X28Z
EC Number: 242-137-0
Nikkaji: J236.233C

물성

구조 계산 물성

XLogP: 7.8
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 14
무거운 원자 수: 19
형식 전하: 0
복잡도: 207

실험 및 물리화학적 성질

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Halogenated fatty acids [FA0109]

물리화학적 성질

녹는점: 52 · 52-54 °C
끓는 점: 403.4 · 403.4±18.0 °C(Predicted)
밀도: 1.1985 · 1.1985 (rough estimate)
굴절률: 1.465 · 1.4650 (estimate)
인화점: 113 °C · 113 °C
저장 조건: RT
용해도: 1 g/10mL, · 메탄올: 용해성1g/10mL, 투명, 무색
산도 계수 (pKa): 2.97 · 2.97±0.21(Predicted)
물리적 상태: 고체
색상: 하얀색
BRN: 1726517 · 1726517
안정성: 1 · 제공된 대로 구매일로부터 1년 동안 안정적입니다. DMSO 또는 에탄올 용액은 -20°C에서 최대 2개월 동안 보관할 수 있습니다.
InChI: InChI=1S/C16H31BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14H2,1H3,(H,18,19)
InChIKey: DPRAYRYQQAXQPE-UHFFFAOYSA-N
SMILES: C(O)(=O)C(Br)CCCCCCCCCCCCCC
EPA: 2 · Hexadecanoic acid, 2-bromo- (18263-25-7)

화학적 성질

WHITE CRYSTALLINE POWDER

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 26-03-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/27999

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 2915907098
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

MeSH Pharmacological ClassificationSubstances which lower blood glucose levels.

용도 및 제조

General Manufacturing InformationHexadecanoic acid, 2-bromo-: INACTIVE

응용 분야 · 1건

일반 설명PPARδ (peroxisome proliferator-activated receptor, delta isoform) acts as a transcription factor for gene expression as well as playing a role in lipid metabolism regulation; activity of this receptor is ligand-regulated. 2-Bromohexadecanoic acid is a metabolically stable analoge of the fatty acid palmitic acid that has been shown to be a natural ligand for the PPARδ receptor. 2-Bromohexadecanoic acid has also been used in studies of fatty acid oxidation, palmitoylation, and glucose uptake.