Iometopane

HCID 108220CAS 135416-43-2

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기본 정보

표준 SMILES: COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2C
InChIKey: SIIICDNNMDMWCI-YJNKXOJESA-N
분자식: C16H20INO2
평균 분자량: 385.24 g/mol
단동위원소 질량: 385.05387688

개요

Iometopane is an organic molecular entity.

이름 및 식별자

우선 이름: Iometopane
IUPAC: methyl (1R,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
영어명: Caindexname:8-azabicyclo[3.2.1]octane-2-carboxylic
분자식: C16H20INO2
분자량: 385.24

이름 및 동의어

Iometopanebeta-CIT2beta-Carbomethoxy-3beta-(4-iodophenyl)tropaneRTI 4229-984H1Z7121WSRTI552-Carbomethoxy-3-(4-iodophenyl)tropane3-(4-Iodophenyl)tropane-2-carboxylic acid methyl ester8-Azabicyclo(3.2.1)octane-2-carboxylic acid, 3-(4-iodophenyl)-8-methyl-, methyl ester, (1R-(exo,exo))-RefChem:923520135416-43-2METHYL (1R,2S,3S,5S)-3-(4-IODOPHENYL)-8-METHYL-8-AZABICYCLO[3.2.1]OCTANE-2-CARBOXYLATE

이름 더 보기

-CIT8-AZABICYCLO[3.2.1] OCTANE-2-CARBOXYLICCaindexname:8-azabicyclo[3.2.1]octane-2-carboxylic(1R,5S)-2β-Methoxycarbonyl-3β-(4-iodophenyl)tropane(-)-2-BETA-CARBOMETHOXY-3-BETA-(4-IODOPHENYL)TROPANE(()-2-beta-Carbomethoxy-3-beta-(4-iodophenyl)tropane(-)-2-beta-Carbomethoxy-3-beta-(4-iodophenyl)tropane135416-43-2(1β,5β)-3β-(4-Iodophenyl)tropane-2β-carboxylic acid methyl ester(1R,5S)-3β-(4-Iodophenyl)tropane-2β-carboxylic acid methyl ester(1R,2S,3S,5S)-3-(4-Iodophenyl)tropane-2-carboxylic acid methyl ester

133647-95-7CHEMBL215376.beta.-citUNII-4H1Z7121WS42F8-Azabicyclo(3.2.1)octane-2-carboxylic acid, 3-(4-iodophenyl)-8-methyl-, methyl ester, (1R,2S,3S,5S)-8-azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(4-iodophenyl)-8-methyl-, methyl ester, (1R,2S,3S,5S)-SCHEMBL221010

데이터베이스 식별자

CAS: 135416-43-2
PubChem CID: 108220
DTXSID: DTXSID801126429
ChEMBL: CHEMBL2110676、CHEMBL215376
ChEBI: CHEBI:232145
UNII: 4H1Z7121WS
Nikkaji: J366.137G、J424.769H

물성

구조 계산 물성

XLogP: 3.3
극성 표면적: 29.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 20
형식 전하: 0
복잡도: 367

물리화학적 성질

끓는 점: 405.3 · 405.3±45.0 °C(Predicted)
밀도: 1.493 · 1.493±0.06 g/cm3(Predicted)
산도 계수 (pKa): 9.86 · 9.86±0.60(Predicted)

화학적 성질

Colourless to yellowish crystals

화학 및 산업

약리 정보

MeSH Pharmacological ClassificationCompounds that are used in medicine as sources of radiation for radiotherapy and for diagnostic purposes. They have numerous uses in research and industry. (Martindale, The Extra Pharmacopoeia, 30th ed, p1161)