1-Methylpyrrolidine (HCID 8454)

概要

1-methylpyrrolidine is a member of the class of pyrrolidines that is pyrrolidine substituted by a methyl group at position 1. It has a role as an impurity, a solvent and an insect repellent. It is functionally related to a pyrrolidine.

名称と識別子

優先名称: 1-Methylpyrrolidine
IUPAC: 1-methylpyrrolidine
現地名: 1-メチルピロリジン
英語名: 1-Methylpyrrolidine
分子式: C5H11N
分子量: 85.15

名称と別名

1-METHYLPYRROLIDINE120-94-5N-MethylpyrrolidinePyrrolidine, 1-methyl-N-MethyltetrahydropyrroleDTXSID804221006509TZU6CNSC-65579NSC-65DTXCID6022210RefChem:830788204-438-5

名称をさらに表示

1-メチルピロリジンN-メチルピロリジンNメチルピロリジン1‐メチルピロリジン1-methylPyrrolidine,1-methyl-NSC 655791-Methylpyrrodine1-methyl-pyrrolidincefepiMe iMpurity G

MethylpyrrolidinePYRROLIDINE, N-METHYLMFCD00003173Cefepime Impurity 1N-methyl pyrrolidinemethyl pyrrolidinePYRROLIDINE, N-METHYL-1-Methyl-pyrrolidine

データベース識別子

CAS: 120-94-5
PubChem CID: 8454
DTXSID: DTXSID8042210
ChEMBL: CHEMBL665
ChEBI: CHEBI:234043
UNII: 06509TZU6C
EC Number: 204-438-5
Nikkaji: J102.087K

物性

構造計算による物性

XLogP: 0.9
極性表面積: 3.2 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 6
形式電荷: 0
複雑度: 37.2

実験および物理化学的性質

Chemical Classes · 2 件

Nitrogen Compounds -> Amines, Cyclic

Flammable agents - 3rd degree

DrugsPharmaceuticals -> Metabolite of Cefepime

CosmeticsSurfactant

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

LogP0.92

Density0.8054 @25 °C

物理化学的性質

融点: -90 °C · -90 °C
沸点: 76 · 76-80 °C (lit.)
比重(密度): 0.8 g/mL · 0.800 g/mL at 20 °C (lit.)
蒸気圧: 100 hPa · 100 hPa (20 °C)
屈折率: 20 · n20/D 1.425
闪点: 7 °F · −7 °F
貯蔵温度: 30 °C · Store below +30°C.
溶解性: 213 g/リットル · 213g/リットル
酸解離定数(Pka): 10.32 · 10.32(at 25℃)
外見: 液体
色: 無色透明
PH: 11.3 · 11.3 (1g/l, H2O)
爆発限界(explosive limit): 1.1 · 1.1-9.1%(V)
水溶解度: 完全に混和
BRN: 102445 · 102445
Henry's Law Constant: 3.3 · 3.3×10-1 mol/(m3Pa) at 25℃, Cabani et al. (1971)
InChI: 1S/C5H11N/c1-6-4-2-3-5-6/h2-5H2,1H3
InChIKey: AVFZOVWCLRSYKC-UHFFFAOYSA-N
SMILES: CN1CCCC1
LogP: 1.1 at · 1.1 at 23℃
CAS データベース: 120 · 120-94-5(CAS DataBase Reference)
NISTの化学物質情報: 1 · Pyrrolidine, 1-methyl-(120-94-5)
EPAの化学物質情報: N-Methylpyrrolidine (120-94-5)

化学的性質

化学的特性colorless transparent volatile liquid. Freely soluble in water, soluble in alcohol, ether and other organic solvents.

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P370+P378, P391, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 191 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 5 件

Chemical: Pyrrolidine, 1-methyl-

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

Status: Active Update: 01-07-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/11871

N-Methylpyrrolidine: Does not have an individual approval but may be used under an appropriate group standard

The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)

Hazards SummaryIntraperitoneal LD50 (mouse) = 178 mg/kg; [RTECS] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS]

Hazard Classes and Categories · 2 件

Flam. Liq. 2 (100%)

Flammable agents - 3rd degree, Reactive agents - 1st degree

CSL Reaction Information · 6 件

CSL00039

N-BROMOSUCCINIMIDE + 1-METHYL-2-PYRROLIDINONE + 1-METHYLPYRROLIDINE

Thermal runaway from ambient to >100Â°C

Explosive

Bromination

User-Reported

安全と保護具

Protective Action Criteria (PAC) · 3 件

0.58 [mg/m3]

6.4 [mg/m3]

39 [mg/m3]

毒性情報

Adverse EffectsDermatotoxin - Skin burns.

安全データ

wgk: 2
tsca: TSCA listed
rtecs: UY1420500
ridadr: UN 2924 3/PG 2
毒性: LD50 orally in Rabbit: 280 mg/kg
hs_code: 2933 99 80
risk_code: 11-22-34-51/53-35-20/22
化審法: (5)-6168
消防法: 危-4-1-II
hazard_code: F,C,N
safety_code: 16-26-36/37/39-45-61-29
hazard_class: 3
packing_group: II
自然発火温度: 170 °C DIN 51794
Hazard Classifications: Acute Tox. 3 OralAcute Tox. 4 InhalationAquatic Chronic 2Flam. Liq. 2Skin Corr. 1A
ストレージクラス: 3 - Flammable liquids

化学と産業

用途と製造

UsesPermitted for use as an inert ingredient in non-food pesticide products; [EPA]

Use ClassificationCosmetics -> Surfactant

General Manufacturing InformationPyrrolidine, 1-methyl-: ACTIVE

応用分野

使用1-Methylpyrrolidine is a methylated pyrollidine and is involved as an essential part of the structure of cefipime. It is also an active component of cigarette smoke.

調製方法 · 1 件

製造方法n-methylpyrrolidine was successfully synthesized in an aqueous medium by using methylamine and 1,4-dibromobutane in the presence of catalyst k2co3 at a moderated temperature. here, n-methylpyrrolidine was firstly synthesized via the green chemistry process, in which both the water solvent and potassium carbonate catalyst were inexpensive and environmentally friendly. also, the reaction temperature was quite moderated at 90°C.green organic synthesis of n-methylpyrrolidine