2-아미노-5-메틸-티오펜-3-카르복실산메틸에스테르

Methyl-2-amino-5-methyl-3-thiophenecarboxylate

HCID 675878

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 19369-53-0
표준 SMILES: COC(=O)c1cc(C)sc1N
InChIKey: GHPDMFBHITXJAZ-UHFFFAOYSA-N
분자식: C7H9NO2S
평균 분자량: 171.22 g/mol
단동위원소 질량: 171.03539953

이름 및 식별자

우선 이름: Methyl-2-amino-5-methyl-3-thiophenecarboxylate
IUPAC: methyl 2-amino-5-methylthiophene-3-carboxylate
현지명: 2-아미노-5-메틸-티오펜-3-카르복실산메틸에스테르
영어명: 2-Amino-5-methyl-thiophene-3-carboxylic acid methyl ester
분자식: C7H9NO2S
분자량: 171.22

이름 및 동의어

methyl-2-amino-5-methyl-3-thiophenecarboxylateRefChem:818449672-047-0methyl 2-amino-5-methylthiophene-3-carboxylate19369-53-0MFCD019221012-AMINO-5-METHYL-THIOPHENE-3-CARBOXYLIC ACID METHYL ESTERmethyl 2-amino-5-methyl-3-thiophenecarboxylate3-Thiophenecarboxylic acid, 2-amino-5-methyl-, methyl ester2-Amino-5-methylthiophene-3-carboxylic acid methyl esterHMS1637K20Methyl 2-amino-5-methyl-thiophene-3-carboxylate

이름 더 보기

2-아미노-5-메틸-티오펜-3-카르복실산메틸에스테르12-AMINO-6-METHYLTHIOPHENE-3-CARBOXYLATE2-Amino-3-(methoxycarbonyl)-5-methylthiophene2-amino-5-methyl-3-thiophenecarboxylic acid methyl estermethyl 2-amino-5-methylthiophene-3-carboxylate - [M22094]methyl 2-amino-5-methylthiophene-3-carboxylate(SALTDATA: FREE)

AKOS000111622FS-1358SY014209EN300-2277072-Amino-5-methyl-3-thiophenecarboxylic Acid Methyl Ester; 2-Amino-3-(methoxycarbonyl)-5-methylthiophene; 2-Amino-5-methylthiophene-3-carboxylic Acid Methyl EsterBCP03568AM803447BB 0254724

데이터베이스 식별자

CAS: 19369-53-0
PubChem CID: 675878
DTXSID: DTXSID90350228
ChEMBL: CHEMBL4095885
EC Number: 672-047-0
Nikkaji: J455.887A

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 80.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 163

물리화학적 성질

녹는점: 113 · 113-118°
끓는 점: 278.2 · 278.2±35.0 °C(Predicted)
밀도: 1.264 · 1.264±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C(protect from light)
용해도: 메탄올,DMSO에 용해됨
물리적 상태: 고체
산도 계수 (pKa): 0.42 · 0.42±0.10(Predicted)
색상: 갈색
InChI: InChI=1S/C7H9NO2S/c1-4-3-5(6(8)11-4)7(9)10-2/h3H,8H2,1-2H3
InChIKey: GHPDMFBHITXJAZ-UHFFFAOYSA-N
SMILES: C1(N)SC(C)=CC=1C(OC)=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도Methyl 2-Amino-5-methylthiophene-3-carboxylate is used as a starting reagent in the synthesis of Thieno[2,3-b]Pyridinones and 4-Hydroxy-6-oxo-6,7-dihydro-thieno[2,3-b]pyridine derivatives, compounds that act as cytoprotectants and inhibitors of the N-Methyl-D-aspartate (NMDA) receptor.