Methyl pyrrole-2-carboxylate (HCID 136930)

이름 및 식별자

우선 이름: Methyl pyrrole-2-carboxylate
IUPAC: methyl 1H-pyrrole-2-carboxylate
현지명: 메틸1H-피롤-2-카르복실레이트
영어명: Methyl 2-pyrrolecarboxylate
분자식: C6H7NO2
분자량: 125.13

이름 및 동의어

Methyl 1H-pyrrole-2-carboxylate1193-62-0Methyl pyrrole-2-carboxylate1H-pyrrole-2-carboxylic acid, methyl ester3BEG2CK3LUUNII-3BEG2CK3LUNSC-481311H-Pyrrole-2-carboxylic acid,methyl esterDTXSID501524072-(formic acid methyleester)pyrroleNSC 48131RefChem:158016

이름 더 보기

메틸1H-피롤-2-카르복실레이트RARECHEM AL BF 01742 - pyrrole Methyl forMateMethyl 1H-pyrrol-2-carboxylateMethylPyrrole-2-carboxylate>Methyl 2-pyrrolecarboxylate 97%Pyrrole-2-carboxylic Acid Methyl Ester

DTXCID5074898Methyl 1H-pyrrole-2-carboxylic acid629-314-1InChI=1/C6H7NO2/c1-9-6(8)5-3-2-4-7-5/h2-4,7H,1HVONGYFFEWFJHNP-UHFFFAOYSA-NMethyl 2-pyrrolecarboxylateMFCD00817048Methyl1H-pyrrole-2-carboxylate

데이터베이스 식별자

CAS: 1193-62-0
PubChem CID: 136930
DTXSID: DTXSID50152407
ChEBI: CHEBI:194949
UNII: 3BEG2CK3LU
EC Number: 629-314-1
Nikkaji: J475.081K

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 42.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 9
형식 전하: 0
복잡도: 114

실험 및 물리화학적 성질

Kovats Retention Index2058；2058

물리화학적 성질

녹는점: 74 · 74-78 °C(lit.)
끓는 점: 104 · 104-105 °C(Press: 9 Torr)
밀도: 1.184 · 1.184±0.06 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
용해도: 클로로포름 (약간 용해됨), DMSO (약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 15.16 · 15.16±0.50(Predicted)
색상: 라이트 베이지
수용성: 물에 용해됩니다.
InChI: InChI=1S/C6H7NO2/c1-9-6(8)5-3-2-4-7-5/h2-4,7H,1H3
InChIKey: VONGYFFEWFJHNP-UHFFFAOYSA-N
SMILES: N1C=CC=C1C(OC)=O
LogP: 1.17 · 1.170

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.7%)

안전 데이터

wgk: 3
HS 번호: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도Methyl 1H-Pyrrole-2-carboxylate is an intermediate used to prepare pyrrolyl aryl sulfones with activity against HIV-1. It is also used in the synthesis of diaryl pyrrolecarboxylates as combretastatin A-4/lamellarin T hybrids with anti-mitotic and cytotoxic activity.