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1-메틸피롤리딘

1-Methylpyrrolidine

HCID 8454
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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
120-94-5
표준 SMILES
CN1CCCC1
InChIKey
AVFZOVWCLRSYKC-UHFFFAOYSA-N
분자식
C5H11N
평균 분자량
85.15 g/mol
단동위원소 질량
85.08914935

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 물성보충 중

XLogP
0.9
극성 표면적
3.2 Ų
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
Flavoring AgentsEU Flavoring substances
Boiling Point80.5 °C @760 [mm Hg]
Melting Point-90 °C
Vapor Pressure100.0 [mmHg]
Physical DescriptionLiquid; [Alfa Aesar MSDS]
Dissociation Constants10.3

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

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 >100°C

Explosive

Bromination

User-Reported

안전 및 보호

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

상·하류 제품 정보

상류 원료

탄산 칼륨1,4-디브로모부탄메틸아민

하류 제품

1-메틸-3-(a-사이클로펜틸만델로일옥시)피롤리딘염산염1-BUTYL-1-METHYLPYRROLIDINIUM BIS(TRIFLUOROMETHYLSULFONYL)IMIDE

관련 반응

480건
반응 기록 만들기
HRID 4942 반응식
HRID 4942반응물로uspto-grants-1993_09
HRID 13120 반응식
HRID 13120용매로uspto-grants-2010_06
HRID 25175 반응식
HRID 25175반응물로uspto-grants-2005_02
HRID 34502 반응식
HRID 34502반응물로uspto-grants-1988_08
HRID 41886 반응식
HRID 41886용매로uspto-grants-2013_09
HRID 60258 반응식
HRID 60258용매로uspto-grants-2016_09
HRID 90370 반응식
HRID 90370반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 94668 반응식
HRID 94668반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
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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.

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
Azelastine
N-Methylpyrrole-2-carboxylic acid
ABT-492
2-(1-methylpyrrolidin-2-yl)cyclohexanone
N-(1-메틸-2-피롤리디닐리덴)-p-톨루엔술폰아미드
2'-O-(2-메톡시에틸)시티딘