기본 정보
- CAS
33045-52-2- 표준 SMILES
COC(=O)c1cc(S(N)(=O)=O)ccc1OC- InChIKey
MKDYDRQLKPGNNU-UHFFFAOYSA-N- 분자식
- C9H11NO5S
- 평균 분자량
- 245.25 g/mol
- 단동위원소 질량
- 245.03579345
이름 및 식별자
- 우선 이름
- Methyl 5-sulfamoyl-o-anisate
- IUPAC
- methyl 2-methoxy-5-sulfamoylbenzoate
- 영어명
- Methyl 2-methoxy-5-sulfamoylbenzoate
- 분자식
- C9H11NO5S
- 분자량
- 245.25
이름 및 동의어
Methyl 2-methoxy-5-sulfamoylbenzoateMethyl 5-(Aminosulfonyl)-2-methoxybenzoateMethyl 5-sulfamoyl-o-anisateMethyl 5-sulphamoyl-o-anisateDTXSID4057718F8XVA6KYT64-METHOXY-3-(METHOXYCARBONYL)BENZENESULFONAMIDEBenzoic acid, 5-(aminosulfonyl)-2-methoxy-, methyl esterDTXCID5031507SULPIRIDE IMPURITY B [EP IMPURITY]SULPIRIDE IMPURITY B (EP IMPURITY)RefChem:157707
이름 더 보기
Sulpride Impurity BMethyl2-Methoxy-5-SSulpiride Impurity B(EP)Sulpiride impurity B CRS2-Methoxy-5-sulfamoylbenzoicSulpiride impurity B (S2192000)Methyl[5-Amino Sulfonyl-2-Methoxy]Methyl 2-Methoxy-5-sulphamoylbenzoa
33045-52-2Sulpiride EP impurity BSulpiride Impurity B2-Methoxy-5-sulfamoylbenzoic Acid Methyl EsterMFCD013175425-(Aminosulfonyl)-2-methoxy-benzoic Acid Methyl EsterBBL034810Methyl 2-Methoxy-5-sulphamoylbenzoate
데이터베이스 식별자
- CAS
33045-52-2- PubChem CID
- 118390
- DTXSID
DTXSID4057718- ChEMBL
CHEMBL3560556- UNII
- F8XVA6KYT6
- EC Number
- 251-358-1
- Nikkaji
- J33.494D
물성
구조 계산 물성
- XLogP
- 0.6
- 극성 표면적
- 104 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 16
- 형식 전하
- 0
- 복잡도
- 347
물리화학적 성질
- 녹는점
- 175 · 175-177 °C (lit.)
- 끓는 점
- 439.8 · 439.8±55.0 °C(Predicted)
- 밀도
- 1.36 · 1.360±0.06 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 9.94 · 9.94±0.60(Predicted)
- 색상
- 흰색에서 황백색까지
- InChI
- InChI=1S/C9H11NO5S/c1-14-8-4-3-6(16(10,12)13)5-7(8)9(11)15-2/h3-5H,1-2H3,(H2,10,12,13)
- InChIKey
- MKDYDRQLKPGNNU-UHFFFAOYSA-N
- SMILES
- C(OC)(=O)C1=CC(S(N)(=O)=O)=CC=C1OC
- LogP
- 0.36 · 0.36
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 23.1% (3 of 13) of reports.
Warning
H302 (69.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P280, P301+P317, P302+P352, P321, P330, P332+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 13 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: 29-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/20695
Hazard Classes and CategoriesAcute Tox. 4 (69.2%)
안전 데이터
- wgk
- 3
- HS 번호
- 2922500090
- hazard_code
- Xi
- 위험 참고 사항
- Irritant
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도Methyl 2-methoxy-5-sulfamoylbenzoate is a reactant used in the preparation of many pharmaceutical compounds used as anticoagulants, HCV NS5B polymerase inhibitors, therapeutic drugs for treatment of neurodegenerative diseases and oral hypog lycemic agents.
일반 설명Methyl 2-methoxy-5-sulfamoylbenzoate is also referred to as 2-methoxy-5-sulfamoyl methyl benzoate or methyl 5-(aminosulphonyl)-2-methoxybenzoate.
제조 방법
Methyl 2-methoxy-5-aminosulfonyl benzoate is an important intermediate for the synthesis of sulpiride, which is the main drug for treatment of psychiatric disorders such as schizophrenia and depression. The synthetic route of methyl 2-methoxy-5-aminosulfonyl benzoate is composed mainly of etherification (phenol hydroxyl), sulfonyl chloride, amination and esterification, which prepared successfully with the help of salicylic acid and methyl salicylate as precursor. The raw materials of the synthetic route are salicylic acid and methyl salicylate, which was synthesized by etherification (phenol hydroxyl), sulfonyl chloride, amination and esterification.synthetic procedure of Methyl 2-Methoxy-5-Aminosulfonyl Benzoate
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