ニコチン酸 メチル
ニコチン酸 メチル · ピリジン-3-カルボン酸メチル · 3-ピリジンカルボン酸メチル · ニコチン酸メチル · ニコメト · メチル=ニコチナート · 3-(メトキシカルボニル)ピリジン · ニコチン酸メチル, 99%
識別子と物理属性
| CAS No. | 93-60-7 |
|---|---|
| 分子式 | C7H7NO2 |
| 平均分子量 | 137.14 g/mol |
| 単同位体質量 | 137.04767847 g/mol |
| SMILES | COC(=O)c1cccnc1 |
| InChIKey | YNBADRVTZLEFNH-UHFFFAOYSA-N |
| PubChem CID | 7151 |
| ChEMBL | CHEMBL379845 |
| ChEBI | CHEBI:134761 |
| EC No. | 202-261-8 |
| DTXSID | DTXSID7044471 |
| 現地名 | ニコチン酸 メチル |
化学・物理的性質
| XLogP | 0.8 |
|---|---|
| 極性表面積 | 39.2 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 3 |
| 回転可能結合数 | 2 |
| 重原子数 | 10 |
| 形式電荷 | 0 |
| 複雑度 | 125 |
| LogP（分配係数） | 0.80.83 |
| 溶解度 | Soluble47.6 mg/mL at 20 °CSoluble in fatSlightly soluble in waterSoluble (in ethanol)H2O: 0.1 g/mL、透明無視できる |
| 沸点 | 209209.00 °C. @ 760.00 mm Hg204 °C (lit.) |
| 融点 | 38-4338 °C42-44 °C (lit.) |
| 蒸気圧 | 0.27 [mmHg]0.4 hPa (25 °C) |
| Physical Description | Solid[Merck Index]White crystalline solidFresh caramelic nutty, mild tobacco aroma |
| Kovats Retention Index | 1100111610981127.11141.21152.21137.41139.21140.11145113611491136.61743177917391767.717931773.5 |
| Collision Cross Section | 126.6 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: APCI+Dataset: TOXCASTSource Identifier: DTXSID7044471] |
| 密度 | 1.2528 (rough estimate) |
| FEMA | 3709 | METHYL NICOTINATE |
| 屈折率 | 1.5323 (estimate) |
| 引火点 | 204 °F |
| 貯蔵条件 | Store below +30°C. |
| 外観・状態 | 結晶または結晶性粉末 |
| pKa（酸解離定数） | pKa 3.1 (Uncertain) |
| 色 | 白～茶褐色 |
| 臭い | ジプロピレングリコール中10.00%。温かいハーブタバコ |
| においのタイプ | ハーブ |
| 由来生物 | synthetic |
| JECFA Number | 1320 |
| Merck | 14,6100 |
| BRN | 113951 |
| 化粧品成分の機能 | 鎮静作用トニック |
| InChI | 1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3 |
| InChIKey | YNBADRVTZLEFNH-UHFFFAOYSA-N |
| SMILES | COC(=O)c1cccnc1 |
| LogP（分配係数） | 0.68 at 25℃ |
| CAS データベース | 93-60-7(CAS DataBase Reference) |
| NISTの化学物質情報 | Methyl nicotinate(93-60-7) |
| EPAの化学物質情報 | Methyl nicotinate (93-60-7) |
化学的特性
Methyl nicotinate is white to brownish crystals or crystalline powder and has a fresh, caramellic, nutty and mild tobacco odor.
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 0.8% (13 of 1623) of reports.WarningH315 (98.6%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (99.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)Aggregated GHS information provided per 1623 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 13 of 1623 reports by companies.There are 12 notifications provided by 1610 of 1623 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. |
|---|---|
| 規制情報 | Chemical: 3-Pyridinecarboxylic acid, methyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Status: Cease Manufacture Update: 08-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/19335Status: Active Update: 28-09-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20643Methyl nicotinate: Does not have an individual approval but may be used under an appropriate group standard |
| その他の安全情報 | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to human health |
| 有害性の概要 | Erythema provoked is basis of a methylnicotinate test of anti-inflammatories. [ChemIDplus] Contact irritant that causes non-immunologic contact reactions[ToxPlanet: DOD] Safe when used as a flavoring agent in food[JECFA] A skin and strong eye irritant[Sigma-Aldrich MSDS] See Ethyl nicotinate and Methyl isonicotinate. |
| Hazard Classes and Categories | Skin Irrit. 2 (98.6%)Eye Irrit. 2 (99.1%) |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | QT1925000 |
| 毒性 | LD50 orally in Rabbit: > 2000 mg/kg |
| 税関コード | 29333999 |
| 危険文句（R） | 36/37/38-36/38 |
| 化審法 | (5)-732 |
| 危険表示 | Xi |
| 安全措置（S） | 26-36-37/39 |
| 危険等級 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
用途
有機合成原料。
説明
Methyl nicotinate is a skin irritant in man, in particular producing vasodilatation, which is used on purpose in “rubefacient”, to produce a redness or inflammation for a short period of time, often in lip plumper or other lip products. Methyl nicotinate is also an active ingredient of a number of veterinary preparations intended for topical application as a rubefacient for the treatment of a variety of diseases, such as respiratory diseases, vascular disorders (oedema, haematoma), and rheumatoid disorders in cattle and horses (doses not stated; the concentration in the formulated veterinary medicinal product is 2%).
天然物の起源
Reported found in ground coffee, roasted filberts, guanabana (Annona muicata L.), roasted peanuts, wild strawberries, vanilla bean, papaya, guava, plum, beer cognac, soursop, malt, wort, Bourbon vanilla and mountain papaya.
使用
Methyl nicotinate (MN) is the methyl ester of nicotinic acid that is used as an active ingredient, a rubefacient and counter-irritant in over-the-counter topical preparations indicated for the temporary relief of aches and pains in muscles,tendons, and joints. The action of methyl nicotinate as a rubefacient is thought to involve peripheral vasodilation.For veterinary purposes，methyl nicotinate is used to treat respiratory diseases, vascular disorders, rheumatoid arthritis, and muscle and joint pains.Methyl nicotinate can be found in in guava fruit, papaya, strawberry, soursop(Annona muricata), beer, grape brandy, coffee, roasted filbert, roasted peanut and Bourbon vanilla.
一般的な説明
Methyl nicotinate (or nicotinic acid methyl ester) is used as a rubefacient for the relief of pains in muscles, tendons, and joints. It is also used in food as a flavoring agent.