1-Methylcyclohexanecarboxylic acid (HCID 70744)

概要

inducer of neuroblastoma morphological differentiation; RN given refers to parent cpd

名称と識別子

優先名称: 1-Methylcyclohexanecarboxylic acid
IUPAC: 1-methylcyclohexane-1-carboxylic acid
現地名: 1-メチル-1-シクロヘキサンカルボン酸
英語名: 1-Methyl-1-cyclohexanecarboxylic acid
分子式: C8H14O2
分子量: 142.2

名称と別名

1-Methylcyclohexanecarboxylic acid1123-25-7Cyclohexanecarboxylic acid, 1-methyl-DTXSID10149979methyl-CCARefChem:76376DTXCID1072470214-371-31-Methylcyclohexane-1-carboxylic acid1-Methyl-1-cyclohexanecarboxylic acid1-Methylcyclohexylcarboxylic acidMFCD00001463

名称をさらに表示

1-メチル-1-シクロヘキサンカルボン酸1-メチルシクロヘキサン-1-カルボン酸1-メチルシクロヘキサンカルボン酸1-methyl-cyclohexanecarboxylicaciSKL089METHYL-CYCLO-HEXANOICACID1-methyl-1-cyclohexanoicacid1-Carboxy-1-methylcyclohexane1-methylcyclohexylcarboxylicacid

EINECS 214-371-3SCHEMBL18449EC 214-371-31-Methyl cyclohexanecarboxylic acid1-methyl-cyclohexanecarboxylic acid1-methylcyclohexane carboxylic acid4-09-00-00041 (Beilstein Handbook Reference)SY004269

データベース識別子

CAS: 1123-25-7
PubChem CID: 70744
DTXSID: DTXSID10149979
EC Number: 214-371-3
Nikkaji: J135.794H

物性

構造計算による物性

XLogP: 2.2
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 134

物理化学的性質

融点: 36 · 36-39 °C(lit.)
沸点: 234 °C · 234 °C(lit.)
比重(密度): 1.0037 · 1.0037 (rough estimate)
屈折率: 1.46 · 1.4600 (estimate)
闪点: 213 °F · 213 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム、メタノールに可溶。
酸解離定数(Pka): 1 · pK1:5.13 (25°C)
外見: 個体
色: 褐色低融点
BRN: 1859220 · 1859220
InChI: InChI=1S/C8H14O2/c1-8(7(9)10)5-3-2-4-6-8/h2-6H2,1H3,(H,9,10)
InChIKey: REHQLKUNRPCYEW-UHFFFAOYSA-N
SMILES: C1(C)(C(O)=O)CCCCC1
CAS データベース: 1123 · 1123-25-7(CAS DataBase Reference)

化学的性質

化学的特性WHITE TO YELLOW CRYSTALS OR CRYSTALLINE POWDER

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+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 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Status: Active Update: 27-02-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/12491

Cyclohexanecarboxylic acid, 1-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (25%)

安全データ

wgk: 3
rtecs: GU8585500
毒性: mouse,LD50,intraperitoneal,860mg/kg (860mg/kg),BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)BEHAVIORAL: ATAXIA,Neuropharmacology. Vol. 24, Pg. 427, 1985.
hs_code: 29162000
hazard_code: Xi
hazard_note: Irritant
safety_code: 24/25
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

使用1-Methyl-1-cyclohexanecarboxylic acid was used as internal standard during the determination of valproic acid metabolites. Also been used as an anticonvulsant drug and causes maturation of murine neuroblastoma cells in vitro. Used in the synthesis of p38 map kinase.

一般的な説明1-Methyl-1-cyclohexanecarboxylic acid is the structural analog of valproic acid and its pharmacokinetic action has been studied in female Sprague-Dawley rats.

上流・下流製品情報

上流原料

ぎ酸酢酸エチル水酸化ナトリウム 2-メチルシクロヘキサノール (cis-, trans-混合物)リグロイン硫酸水素 Cyclohexane, methyl-, radical ion(1+)1-メチル-1-シクロヘキサンカルボン酸エチル (+/-)-1-methyl-2-cyclohexene-1-carboxylic acid 2-シクロヘキセン-1-カルボン酸 Cyclohexanecarboxylic acid, 1-methyl-, methyl ester 1-メチル-3-シクロヘキセン-1-カルボン酸

下流製品

3-(1-Methyl-cyclohexyl)-3-oxo-propionitrile

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

湖北威德利化学试剂有限公司181-6332-1995 18062128043 · [email protected]

1-メチル-1-シクロヘキサンカルボン酸

基本情報

概要