CAS 4093-31-6 Methyl 4-acetamido-5-chloro-2-methoxybenzoate (HCID 77721)

이름 및 식별자

우선 이름: Methyl 4-acetamido-5-chloro-2-methoxybenzoate
IUPAC: methyl 4-acetamido-5-chloro-2-methoxybenzoate
영어명: Methyl 4-acetamido-5-chloro-2-methoxybenzoate
분자식: C11H12ClNO4
분자량: 257.67

이름 및 동의어

Methyl 4-acetamido-5-chloro-2-methoxybenzoate4093-31-6Methyl 4-acetamido-5-chloro-o-anisateBenzoic acid, 4-(acetylamino)-5-chloro-2-methoxy-, methyl esterDTXSID60577403D7Z5O4UXAmethyl 2-methoxy-4-acetamido-5-chlorobenzoateEINECS 223-840-1DTXCID3031529EC 223-840-1methyl 2-methoxy-4-acetylamino-5-chlorobenzoateMETOCLOPRAMIDE IMPURITY B [EP IMPURITY]

이름 더 보기

MetoclopraMide Related CoMpound Blfn 642-23-95-CHLOROMETHOPABATELABOTEST-BB LT00441083MetoclopraMide chlorideMetoclopramide RC B (USP)Metoclopramide BP Impurity BMethyl 4-(Acetylamino)-5-chloro-2-m

METOCLOPRAMIDE IMPURITY B (EP IMPURITY)RefChem:816095223-840-1Metoclopramide EP Impurity BMFCD00048191methyl 5-chloro-4-acetamido-2-methoxybenzoateMethyl 4-Acetylamino-5-chloro-2-methoxybenzoateMetocloprBmide EP Impurity B

데이터베이스 식별자

CAS: 4093-31-6
PubChem CID: 77721
DTXSID: DTXSID6057740
ChEMBL: CHEMBL3561753
UNII: 3D7Z5O4UXA
EC Number: 223-840-1
Nikkaji: J61.603F

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 64.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 17
형식 전하: 0
복잡도: 297

물리화학적 성질

녹는점: 153 · 153-156 °C
끓는 점: 440.2 · 440.2±45.0 °C(Predicted)
밀도: 1.3248 · 1.3248 (rough estimate)
굴절률: 1.6 · 1.6000 (estimate)
저장 조건: 2 · 2-8°C
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 13.16 · 13.16±0.70(Predicted)
색상: 흰색에서 황백색까지
수용성: 1.14 g/L · 1.14g/L at 25℃
InChI: InChI=1S/C11H12ClNO4/c1-6(14)13-9-5-10(16-2)7(4-8(9)12)11(15)17-3/h4-5H,1-3H3,(H,13,14)
InChIKey: OUEXNQRVYGYGIK-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC(Cl)=C(NC(C)=O)C=C1OC
LogP: 1.49 at · 1.49 at 20℃
EPA: 4 · Benzoic acid, 4-(acetylamino)-5-chloro-2-methoxy-, methyl ester (4093-31-6)

화학적 성질

white to light beige fine crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 25% (15 of 60) of reports.

Warning

H302 (68.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 60 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 13-12-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/22824

Hazard Classes and CategoriesAcute Tox. 4 (68.3%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29242990
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 24/25-36-26
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzoic acid, 4-(acetylamino)-5-chloro-2-methoxy-, methyl ester: INACTIVE

응용 분야

용도Methyl 4-Acetylamino-5-chloro-2-methoxybenzoate is an biotransformed metabolite of Metoclopramide (M338685), an dopamine D2 receptor antagonist and antiemetic agent.

상·하류 제품 정보

상류 원료

공급사100 곳

天津始加生物医药科技有限公司15022261580 · [email protected]

济南诚汇双达生物有限公司053158897070 15550412551

武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]

广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]

上海泰矶林实业有限公司02150630626 17717886015 · [email protected]

화합물 노트

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Methyl 4-acetamido-5-chloro-2-methoxybenzoate

기본 정보