1-Methylpyrrolidine (HCID 8454)

개요

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.

이름 및 식별자

우선 이름: 1-Methylpyrrolidine
IUPAC: 1-methylpyrrolidine
현지명: 1-메틸피롤리딘
영어명: 1-Methylpyrrolidine
분자식: C5H11N
분자량: 85.15

이름 및 동의어

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

이름 더 보기

1-메틸피롤리딘1-methylPyrrolidine,1-methyl-NSC 655791-Methylpyrrodine1-methyl-pyrrolidincefepiMe iMpurity G

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 3.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 6
형식 전하: 0
복잡도: 37.2

실험 및 물리화학적 성질

Chemical Classes · 2건

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

물리화학적 성질

녹는점: -90 °C · -90 °C
끓는 점: 76 · 76-80 °C (lit.)
밀도: 0.8 g/mL · 0.800 g/mL at 20 °C (lit.)
증기압: 100 hPa · 100 hPa (20 °C)
굴절률: 20 · n20/D 1.425
인화점: 7 °F · −7 °F
저장 조건: 30 °C · Store below +30°C.
용해도: 213 g/L · 213g/L
산도 계수 (pKa): 10.32 · 10.32(at 25℃)
물리적 상태: 액체
색상: 무색의
수소이온지수(pH): 11.3 · 11.3 (1g/l, H2O)
폭발한계: 1.1 · 1.1-9.1%(V)
수용성: 완전히 혼합 가능
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℃
NIST: 1 · Pyrrolidine, 1-methyl-(120-94-5)
EPA: N-Methylpyrrolidine (120-94-5)

화학적 성질

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

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Regulatory Information · 5건

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 · 2건

Flam. Liq. 2 (100%)

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

CSL Reaction Information · 6건

CSL00039

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

Thermal runaway from ambient to >100Â°C

Explosive

Bromination

User-Reported

안전 및 보호

Protective Action Criteria (PAC) · 3건

0.58 [mg/m3]

6.4 [mg/m3]

39 [mg/m3]

독성 정보

Adverse EffectsDermatotoxin - Skin burns.

안전 데이터

wgk: 2
tsca: TSCA listed
rtecs: UY1420500
ridadr: UN 2924 3/PG 2
독성: LD50 orally in Rabbit: 280 mg/kg
HS 번호: 2933 99 80
risk_code: 11-22-34-51/53-35-20/22
hazard_code: F,C,N
safety_code: 16-26-36/37/39-45-61-29
포장분류: II
위험 등급: 3
기존화학 물질: 2014-1-717
자연 발화 온도: 170 °C DIN 51794
Hazard Classifications: Acute Tox. 3 OralAcute Tox. 4 InhalationAquatic Chronic 2Flam. Liq. 2Skin Corr. 1A
스토리지 클래스: 3 - Flammable liquids
함량 및 규제정보: 물질구분: 유독물질; 혼합물(제품)함량정보: 1-메틸피롤리딘 및 이를 25% 이상 함유한 혼합물
유해화학물질 필터링: 2014-1-717

화학 및 산업

용도 및 제조

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

Use ClassificationCosmetics -> Surfactant

General Manufacturing InformationPyrrolidine, 1-methyl-: ACTIVE

응용 분야

용도1-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.

제조 방법 · 1건

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