기본 정보
- CAS
113786-33-7- 표준 SMILES
O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)C(COCc1ccccc1)C(=O)O- InChIKey
OEIYJWYTUDFZBH-UHFFFAOYSA-N- 분자식
- C22H31N3O11
- 평균 분자량
- 513.5 g/mol
- 단동위원소 질량
- 513.19585881
이름 및 식별자
- 우선 이름
- Bopta
- IUPAC
- 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoic acid
- 영어명
- B 19036
- 분자식
- C22H31N3O11
- 분자량
- 513.49
이름 및 동의어
BOPTA113786-33-7RefChem:330072426-360-22-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoic acidCHEMBL107137SCHEMBL1144138DTXSID40869572OEIYJWYTUDFZBH-UHFFFAOYSA-NMFCD35597905AT431284-carboxy-5,8,11-tris(carboxymethyl)-1-phenyl-2-oxa-5,8,11-triazatridecan-13-oic acid
이름 더 보기
B 19036Febuxostat Impurity 136Gadobenate Dimeglumine Impurity 510-Carboxy-3,6,9-tris(carboxymethyl)-13-phenyl-12-oxa-3,6,9-triazatridecanoic acid12-Oxa-3,6,9-triazatridecanoic acid, 10-carboxy-3,6,9-tris(carboxymethyl)-13-phenyl-2,2''-(1,9-Dicarboxy-2-(carboxymethyl)-12-phenyl-11-oxa-2,5,8-triazadodecane-5,8-diyl)diacetic Acid
SY511403NS00005011(9r,s)-2,5,8-tris(carboxymethyl)-12-phenyl-11-oxa-2,5,8-triazadodecane-1,9-dicarboxylic acid2,2 inverted exclamation mark -[1,9-Dicarboxy-2-(carboxymethyl)-12-phenyl-11-oxa-2,5,8-triazadodecane-5,8-diyl]diacetic Acid2,2'-(1,9-Dicarboxy-2-(carboxymethyl)-12-phenyl-11-oxa-2,5,8-triazadodecane-5,8-diyl)diacetic Acid2-[2-[Carboxylatomethyl-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoate;gadolinium(3+);(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentolO-Benzyl-N-{2-[{2-[bis(carboxymethyl)amino]ethyl}(carboxymethyl)amino]ethyl}-N-(carboxymethyl)serine
데이터베이스 식별자
- CAS
113786-33-7- PubChem CID
- 105125
- DTXSID
DTXSID40869572- ChEMBL
CHEMBL107137- EC Number
- 426-360-2、680-377-1
- Nikkaji
- J636.243E
물성
구조 계산 물성
- XLogP
- -7.1
- 극성 표면적
- 205 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 14
- 회전 가능 결합 수
- 20
- 무거운 원자 수
- 36
- 형식 전하
- 0
- 복잡도
- 727
물리화학적 성질
- 끓는 점
- 794.9 · 794.9±60.0 °C(Predicted)
- 밀도
- 1.446 · 1.446
- 산도 계수 (pKa)
- 1.78 · 1.78±0.10(Predicted)
안전 및 규제
GHS 분류
GHS ClassificationNot Classified
유해성 정보
Regulatory InformationStatus: Active Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/2364
Hazard Classes and CategoriesNot Classified
화학 및 산업
공급사5 곳
湖北恒化科技有限公司18064208139 · [email protected]
深圳市华信医药科技有限公司15671363360 · [email protected]
郑州凡尔赛特化工有限公司0371-67991738 13783628208 · [email protected]
重庆卡兰医药有限公司[email protected]
Dideu Industries Group Limited+8617392712697 · [email protected]
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