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(3S)-3-Amino-2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepine-1-acetatic acid1,2-dimeth

HCID 14017565
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기본 정보이름 및 식별자물성화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
117770-66-8
표준 SMILES
CC(C)(C)OC(=O)CN1C(=O)C(N)CCc2ccccc21.O=C(O)C(O)C(O)C(=O)O
InChIKey
DLYKUHWZMNJPSM-UHFFFAOYSA-N
분자식
C20H28N2O9
평균 분자량
440.4 g/mol
단동위원소 질량
440.17948047

이름 및 식별자

우선 이름
(3S)-3-Amino-2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepine-1-acetatic acid1,2-dimeth
IUPAC
tert-butyl 2-(3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate;2,3-dihydroxybutanedioic acid
영어명
tert-Butyl 3S-amino-2,3,4,5-tetrahydro-1H-[1]benaepin-2-one-1-acetate tartrate
분자식
C16H22N2O3.C4H6O6
분자량
440.45

이름 및 동의어

117770-66-8(3S)-3-Amino-2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepine-1-acetatic acid1,2-dimeth182561-27-9DTXSID10554362tert-butyl 2-(3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate;2,3-dihydroxybutanedioic acidDB-0147952,3-Dihydroxybutanedioic acid--tert-butyl (3-amino-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)acetate (1/1)tert-Butyl 3S-amino-2,3,4,5-tetrahydro-1H-[1]benaepin-2-one-...T-BUTYL 3S-AMINO-2,3,4,5-TETRAHYDRO-1H-1BENAEPIN-2-ONE-1-ACETATE-TARTRATEtert-Butyl 3S-amino-2,3,4,5-tetrahydro-1H-[1]benaepin-2-one-1-acetate tartratetert-Butyl 2-[(3S)-3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate L-tartrate(3S)-Amino-2,3,4,5-tetrahydro-1H-[1]benzazepin-2-one-1-aceticacidtert-butylestertartrate
이름 더 보기
3S-Amino-2,3,4,5-tetrahydro-1H-[1]benzazepin-2-one-1-carboxylicAcidtert-ButylEsterTartrateSalttert-butyl 2-(3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate,2,3-dihydroxybutanedioic acidTert-butyl (S)-2-(3-amino-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)acetate (2R,3R)-2,3-dihydroxysuccinate(S)-tert-Butyl 2-(3-aMino-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)acetate (2R,3R)-2,3-dihydroxysuccinate1H-1-Benzazepine-1-acetic acid, 3-aMino-2,3,4,5-tetrahydro-2-oxo-, 1,1-diMethylethyl ester, (3S)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1) (9CI)

데이터베이스 식별자

CAS
117770-66-8
PubChem CID
14017565
DTXSID
DTXSID10554362

물성

구조 계산 물성

극성 표면적
188 Ų
수소 결합 공여자 수
5
수소 결합 수용자 수
10
회전 가능 결합 수
7
무거운 원자 수
31
형식 전하
0
복잡도
537

물리화학적 성질

녹는점
190 °C · 190°C (dec.)
InChIKey
DLYKUHWZMNJPSM-IXYLYIHZNA-N
SMILES
N1(CC(OC(C)(C)C)=O)C2=C(C=CC=C2)CC[C@H](N)C1=O.[C@H](O)(C(O)=O)[C@@H](O)C(O)=O |&1:17,21,26,r|

화학 및 산업

제조 방법 · 1건

The preparation of the tert-Butyl 3S-amino-2,3,4,5-tetrahydro-1H-benaepin-2-one-1-acetate tartrate is as follows:Chiral Resolution Of Highly Pure (+1-T-BUTYLOX CARBONYLMETHYL-3-AMINO- 2, 3, 4N5-TETRAHYDRO-LH-[L] BENZAZEPIN-2-ONE USING Tartaric Acid Part A: Preparation of Highly Pure (S)-L-T-BUTYLOXYCARBONYLMETHYL-3-AMINO- 2,3, 4, 5-Tetrahydro-lh- [l] Benzazepin-2-One Tartrate Salt of Formula V Highly pure 1-t-butyloxycarbonylmethyl-3-amino-2, 3, 4, 5-TETRAHYDRO-LH- BENZAZEPIN-2-ONE of Formula II (5.0 g, 17.24 mmol) was heated in ethanol (12.5 ml) at 50-55°C for 25 minutes. The temperature was further raised to 60-65°C and to this was added a solution of L- (+)-tartaric acid (1.8g, 11.9mmol) in ethanol (7.5ml). The reaction mixture was stirred for 24 hours at 60-65°C, allowed to cool to 35-37°C and filtered at the same temperature to afford the crude product (2.75g, 72%). This was suspended in alcohol (11ml) and stirred at 62-65°C for 3 hours, allowed to cool to 45-47°C and filtered to afford the title compound. Yield: 2.55 g, 93% Purity: 99.87%

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