기본 정보
- CAS
4093-29-2- 표준 SMILES
COC(=O)c1ccc(NC(C)=O)cc1OC- InChIKey
OERVVBDWGVOBIS-UHFFFAOYSA-N- 분자식
- C11H13NO4
- 평균 분자량
- 223.22 g/mol
- 단동위원소 질량
- 223.0844579
이름 및 식별자
- 우선 이름
- Methyl 4-(acetylamino)-2-methoxybenzoate
- IUPAC
- methyl 4-acetamido-2-methoxybenzoate
- 영어명
- Methyl 4-acetamido-2-methoxybenzoate
- 분자식
- C11H13NO4
- 분자량
- 223.23
이름 및 동의어
4093-29-2methyl 4-(acetylamino)-2-methoxybenzoateMethyl 4-(acetylamino)-o-anisateW4UJW899BABenzoic acid, 4-(acetylamino)-2-methoxy-, methyl esterEINECS 223-839-6METOCLOPRAMIDE IMPURITY D [EP IMPURITY]METOCLOPRAMIDE IMPURITY D (EP IMPURITY)RefChem:815968223-839-6Methyl 4-acetamido-2-methoxybenzoateMethyl4-acetamido-2-methoxybenzoate
이름 더 보기
MetoclopraMide Related CoMpound DMetoclopramide RC D (USP)Metoclopramide BP Impurity D4-ACETYLAMINO-2-METHOXYBENZOATEMetoclopramide related Complex DCinibide Tartaric acid impurity 34
Metoclopramide EP Impurity DMethyl 4-acetamido-o-anisateMFCD00065258DTXSID7057739MetocloprDmide EP Impurity DUNII-W4UJW899BA4-acetamido-2-methoxybenzoic acid methyl esterMethyl 4-Acetamido-2-Methoxy-Benzoate
데이터베이스 식별자
- CAS
4093-29-2- PubChem CID
- 77720
- DTXSID
DTXSID7057739- ChEMBL
CHEMBL3560107- UNII
- W4UJW899BA
- EC Number
- 223-839-6
- Nikkaji
- J33.752H
물성
구조 계산 물성
- XLogP
- 1.2
- 극성 표면적
- 64.6 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 16
- 형식 전하
- 0
- 복잡도
- 267
물리화학적 성질
- 녹는점
- 128 to · 128.0 to 132.0 °C
- 끓는 점
- 417.5 · 417.5±35.0 °C(Predicted)
- 밀도
- 1.21 · 1.210±0.06 g/cm3(Predicted)
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- DMSO(적게), 메탄올(약간), 물(약간)에 용해됨
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 14.09 · 14.09±0.70(Predicted)
- 색상
- 미색부터 밝은 베이지까지
- InChI
- InChI=1S/C11H13NO4/c1-7(13)12-8-4-5-9(11(14)16-3)10(6-8)15-2/h4-6H,1-3H3,(H,12,13)
- InChIKey
- OERVVBDWGVOBIS-UHFFFAOYSA-N
- SMILES
- C(OC)(=O)C1=CC=C(NC(C)=O)C=C1OC
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 1.8% (1 of 56) of reports.
Warning
H302 (96.4%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (23.2%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (73.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 56 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 56 reports by companies.；There are 5 notifications provided by 55 of 56 reports by companies with hazard statement code(s).；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
Regulatory InformationStatus: Active Update: 06-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/18302
Hazard Classes and CategoriesAcute Tox. 4 (96.4%)；Skin Irrit. 2 (23.2%)；Eye Irrit. 2 (73.2%)
규제 정보
Regulatory InformationStatus: Active Update: 06-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/18302
안전 데이터
- wgk
화학 및 산업
응용 분야
용도Methyl 4-acetamido-2-methoxybenzoate (Metoclopramide EP Impurity D) is an impurity of bromopride (B686645), which is an antiemetic.
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