Methyl 3-amino-4-methylthiophene-2-carboxylate (HCID 123584)

개요

Methyl 3-amino-4-methylthiophene-2-carboxylate is a thiophenecarboxylic acid.

이름 및 식별자

우선 이름: Methyl 3-amino-4-methylthiophene-2-carboxylate
IUPAC: methyl 3-amino-4-methylthiophene-2-carboxylate
영어명: Methyl 3-amino-4-methylthiophene-2-carboxylate
분자식: C7H9NO2S
분자량: 171.22

이름 및 동의어

Methyl 3-amino-4-methylthiophene-2-carboxylate85006-31-13-Amino-4-methylthiophene-2-carboxylic Acid Methyl Ester2-Thiophenecarboxylic acid, 3-amino-4-methyl-, methyl ester3-AminoarticaineUNII-3LA24473AS3LA24473ASEINECS 285-060-8YICRPERKKBDRSP-UHFFFAOYSA-DTXSID502340702-METHOXYCARBONYL-3-AMINO-4-METHYLTHIOPHENEARTICAINE HYDROCHLORIDE IMPURITY I [EP IMPURITY]

이름 더 보기

3-AMINO-4-METHYL-2-THIOPHENECARBOXYLIC ACID METHYL ESTER3-Amino Articaine3-AMINO-4-METHYLTHIOPHENECARBOXYLIC ACID METHYL ESTERM3A4MT2CArticaine-002Articaine Impurity IArticaine Impurity 9LABOTEST-BB LT00453517Articaine EP Impurity I

ARTICAINE HYDROCHLORIDE IMPURITY I (EP IMPURITY)RefChem:157444DTXCID50156561285-060-8InChI=1/C7H9NO2S/c1-4-3-11-6(5(4)8)7(9)10-2/h3H,8H2,1-2H3YICRPERKKBDRSP-UHFFFAOYSA-NMethyl3-amino-4-methylthiophene-2-carboxylateMFCD00051822

데이터베이스 식별자

CAS: 85006-31-1
PubChem CID: 123584
DTXSID: DTXSID50234070
ChEBI: CHEBI:194924
UNII: 3LA24473AS
EC Number: 285-060-8
Nikkaji: J309.588F

물성

구조 계산 물성

XLogP: 2
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: 85 · 85-88 °C (lit.)
끓는 점: 318.6 · 318.6±37.0 °C(Predicted)
밀도: 1.264 · 1.264±0.06 g/cm3(Predicted)
인화점: 100 °C · >100°C
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 1.71 · 1.71±0.10(Predicted)
물리적 상태: 고체
색상: 옅은 노랑
수용성: 1 g/L · 1g/L at 35℃
BRN: 973196 · 973196
InChI: 1S/C7H9NO2S/c1-4-3-11-6(5(4)8)7(9)10-2/h3H,8H2,1-2H3
InChIKey: YICRPERKKBDRSP-UHFFFAOYSA-N
SMILES: COC(=O)c1scc(C)c1N
LogP: 1.28 · 1.28
NIST: 3 · Methyl 3-amino-4-methylthiophene-2-carboxylate(85006-31-1)

화학적 성질

white to light yellow crystal powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (77.1%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P273, 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 70 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 19-12-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/20661

Hazard Classes and CategoriesSkin Irrit. 2 (77.1%)

안전 데이터

wgk: 2
HS 번호: 29349990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-24/25-22
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도Methyl 3-Amino-4-methylthiophene-2-carboxylate is a versatile reactant used in various syntheses. It is used in the preparation of (oxalylamino)benzoic acids and (carboxyheteroarylamino)oxalic acids as selective and orally bioavailable nonpeptide inhibitors of protein-tyrosine phosphatase 1B.