기본 정보
- CAS
155405-80-4- 표준 SMILES
COC(=O)c1ccc(CCc2c[nH]c3nc(N)[nH]c(=O)c23)cc1- InChIKey
GDEKSBCRJKAARB-UHFFFAOYSA-N- 분자식
- C16H16N4O3
- 평균 분자량
- 312.32 g/mol
- 단동위원소 질량
- 312.12224037
이름 및 식별자
- 우선 이름
- Methyl 4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate
- IUPAC
- methyl 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate
- 영어명
- 4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid methyl ester
- 분자식
- C16H16N4O3
- 분자량
- 312.32
이름 및 동의어
155405-80-4Methyl 4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoateMethyl 4-(2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)benzoateRefChem:355331Methyl 4-(2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzoate4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid methyl esterMFCD179766814-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic Acid Methyl Estermethyl 4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoateBenzoic acid, 4-[2-(2-aMino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyriMidin-5-yl)ethyl]-, Methyl ester2-Amino-4,7-dihydro-5-[2-[4-(methoxycarbonyl)phenyl]ethyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidineMethyl 4-(2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzoate
이름 더 보기
PMDX6Pemedolac intermediatePemetrexed Impurity 13PeMetrexed disodiuM INT-3
물성
구조 계산 물성
- XLogP
- 1.3
- 극성 표면적
- 110 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 23
- 형식 전하
- 0
- 복잡도
- 500
물리화학적 성질
- 녹는점
- 220 °C · >220 °C
- 밀도
- 1.44 · 1.44
- 저장 조건
- Keep in dark place,Inert atmosphere,Room temperature
- 용해도
- DMSO(약간 용해됨), 메탄올(매우 소량, 가열)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 11.21 · 11.21±0.20(Predicted)
- 색상
- 미색부터 페일 베이지까지
- InChI
- InChI=1S/C16H16N4O3/c1-23-15(22)10-5-2-9(3-6-10)4-7-11-8-18-13-12(11)14(21)20-16(17)19-13/h2-3,5-6,8H,4,7H2,1H3,(H4,17,18,19,20,21)
- InChIKey
- GDEKSBCRJKAARB-UHFFFAOYSA-N
- SMILES
- C(OC)(=O)C1=CC=C(CCC2C3C(=O)NC(N)=NC=3NC=2)C=C1
화학적 성질
Off-White to Pale Pink Solid
안전 및 규제
안전 데이터
- HS 번호
- 2933.99.8290
화학 및 산업
응용 분야
개요4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid methyl ester is a key intermediate in the synthesis of pemetrexed disodium and can be used for drug impurity research and analysis.
용도An intermediate in the preparation of Pemetrexed Disodium (P219500) and its derivatives as anticancer agents.
공급사100 곳
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广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]
Hangzhou Verychem Science And Technology Co.Ltd+86-86-57188162785 +8613606544505 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
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嘉兴市艾森化工有限公司
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