Nonivamide

HCID 2998CAS 2444-46-4

기본 정보

표준 SMILES
CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1
InChIKey
RGOVYLWUIBMPGK-UHFFFAOYSA-N
분자식
C17H27NO3
평균 분자량
293.4 g/mol
단동위원소 질량
293.19909372

이름 및 식별자

우선 이름
Nonivamide
IUPAC
N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide
영어명
Nonivamide
분자식
C17H27NO3
분자량
293.4

이름 및 동의어

NONIVAMIDEN-Vanillylnonanamide2444-46-4PseudocapsaicinPelargonic acid vanillylamideN-VanillylnonamideN-VanillylpelargonamideN-(4-Hydroxy-3-methoxybenzyl)nonanamideNonanoic acid vanillylamideN-Nonanoyl vanillylamideVanillyl pelargonic amideVanillyl-N-nonylamide
이름 더 보기
SYNTHETIC CAPSAICINCapsaicinoidPAVAcapscaisinNON-4-ENEnonivamide powder
Nonylic acid vanillylamidePelargonyl vanillylamideHydroxymethoxybenzyl pelargonamideN-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamideNonivamidaNonanamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-Nonanoyl vanillylamideFEMA No. 2787

데이터베이스 식별자

CAS
2444-46-4
PubChem CID
2998
DTXSID
DTXSID1034769
ChEMBL
CHEMBL75124
ChEBI
CHEBI:46936
UNII
S846B891OR
EC Number
219-484-1
Nikkaji
J7.575B

물성

구조 계산 물성

XLogP
4.2
극성 표면적
58.6 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
3
회전 가능 결합 수
10
무거운 원자 수
21

실험 및 물리화학적 성질

Solubility · 4건

Soluble in water (slightly)

slightly

Slightly soluble in water

Soluble (in ethanol)

Boiling Point492.7
Melting Point · 2건

57

124.00 to 128.00 °C. @ 760.00 mm Hg

Physical Description · 3건

Powder with a stinging odor; [Sigma-Aldrich MSDS]

Solid

White powder or crystals; odourless

Dissociation Constants9.77
Collision Cross Section178.0 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID1034769]

물리화학적 성질

녹는점
54 °C · 54°C
끓는 점
200 · 200-210 °C(Press: 0.05 Torr)
밀도
1 · 1,1 g/cm3
FEMA
2787 · 2787 | NONANOYL 4-HYDROXY-3-METHOXYBENZYLAMIDE
인화점
190 °C · 190°C
저장 조건
2 · Sealed in dry,2-8°C

화학적 성질

solid

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 0.3% (5 of 1513) of reports.

Danger

H301 (85.7%): Toxic if swallowed [Danger Acute toxicity, oral];H315 (99.6%): Causes skin irritation [Warning Skin corrosion/irritation];H317 (89.2%): May cause an allergic skin reaction [Warning Sensitization, Skin];H318 (85.7%): Causes serious eye damage [Danger Serious eye damage/eye irritation];H319 (14%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H334 (85.7%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory];H335 (14.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1513 reports by companies from 17 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 5 of 1513 reports by companies.;There are 16 notifications provided by 1508 of 1513 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 · 3건

Chemical: Nonanamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Nonivamide: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Nonanamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-: Human health tier I assessment
Hazards Summary · 1건

Effects sensory neurons; [ChemIDplus] Causes lung inflammation in acute inhalation studies of mice; [RTECS] Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; May cause skin sensitization; [Sigma-Aldrich MSDS] Search for (2444-46-4[EC/RN Number]) AND (sensitizer OR sensitization OR dermatitis OR allergic): no results; [PubMed]

Hazard Classes and CategoriesAcute Tox. 3 (85.7%);Skin Irrit. 2 (99.6%);Skin Sens. 1 (89.2%);Eye Dam. 1 (85.7%);Eye Irrit. 2 (14%);Resp. Sens. 1 (85.7%);STOT SE 3 (14.1%)

규제 정보

Regulatory Information · 3건

Chemical: Nonanamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Nonivamide: Does not have an individual approval but may be used under an appropriate group standard

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
RA5998000
ridadr
UN 3462 6.1/PG 2
독성
mouse,LD50,intraperitoneal,8mg/kg (8mg/kg),Journal of Medicinal Chemistry. Vol. 36, Pg. 2595, 1993.
HS 번호
29242990

화학 및 산업

약리 정보

PharmacodynamicsRelieves minor aches and pains of muscles and joints,.
Mechanism of Action · 1건

Nonivamide is a naturally occurring analog of [DB06774], isolated from peppers, described to produce effects similar to [DB06774]. It is an agonist of the VR1 (vanilloid/TRPV1 receptor). It serves as a transient agonist of these receptors, which are potentiated by pro-inflammatory drugs, a phenomenon that leads to thermal hyperalgesia, or increased heat sensation. Nonivamide has been shown to stimulate afferent neurons with about half the potency of [DB06774]. Agonism of the VR1 (TRPV1) (vanilloid) receptor by Nonivamide was demonstrated to induce the release of Ca2+ from the endoplasmic reticulum (ER) of human lung cells, producing ER stress and cell death [MSDS]. Nonivamide, like other capsaicinoids, acts on the vanilloid receptors located in the peripheral afferent nerve fibers, providing short-acting irritant and algesic properties. Applied dermally, these substances act by stimulating sensitive chemoreceptors of the skin and by reflex, hyperemia and a local elevation in temperature. After repetitive administration, capsaicinoids have been reported to lead to desensitization to nociceptive stimuli possibly by long-acting depletion of peptide neurotransmitters (substance P) from peripheral sensory neurons. Capsaicinoids can modulate muscle tone (in bladder, bronchus etc.). Intravenous injection of nonivamide to rats (10 μg/kg) has been found to lead to bradycardia. The cardiovascular effects are partly explained by substance P release. Nonivamide given to rats subcutaneously (1 mg/kg) was found to cause body temperature decrease, vasodilatation, and increased salivation. Capsaicinoids have shown to illicit bronchospastic effects in guinea pigs. Capsaicin and its analogs were reported to increase barbiturate sleeping time in rats by interacting with hepatic metabolizing enzymes.

Biological Half-LifeAbout 7 minutes.
Metabolism/Metabolites · 1건

Limited information is available on pharmacokinetics and metabolism of nonivamide. For the closely related [DB06774] and other capsaicinoids, gastrointestinal absorption is rapid and almost entirely complete in studies of rats (oral dose of about 10 to 15 mg/kg of combined capsaicin and dihydrocapsaicin) with about 85% of the dose being absorbed within 3 hours. Both substances undergo first-pass metabolism in the liver and partly metabolized at the site of absorption.

MeSH Pharmacological ClassificationDrugs that act on neuronal sensory receptors resulting in an increase, decrease, or modification of afferent nerve activity. (From Smith and Reynard, Textbook of Pharmacology, 1991, p367)
Cellular LocationsExtracellular;Membrane

용도 및 제조

Uses · 2건

Used as a flavoring agent; [FDA]

Use (kg; approx.) in Germany (2009): >50;Consumption (g per capita; approx.) in Germany (2009): 0.000611;Calculated removal (%): 98.2

Use Classification · 6건

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Pharmaceuticals

Cosmetics -> Masking

General Manufacturing InformationNonanamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-: ACTIVE

응용 분야

개요Nonanoyl-4-hydroxy-3-methoxybenzylamide is odorless with a pungent, burning taste. Synthesized from nonanyl chloride and vanillylamine.

용도analgesic (topical), depletes Substance P

제조 방법

From nonanyl chloride and vanillylamine.

공급사50 곳

北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]

추가 설명

정의ChEBI: A capsaicinoid that is the carboxamide resulting from the formal condensation of the amino group of 4-hydroxy-3-methoxybenzylamine with the carboxy group of nonanoic acid. It is the active ingredient in many pepper sprays.

관련 반응

7건

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