코디논

Codeinone

HCID 5459910CAS 467-13-0

기본 정보

표준 SMILES: COc1ccc2c3c1O[C@H]1C(=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIKey: XYYVYLMBEZUESM-CMKMFDCUSA-N
분자식: C18H19NO3
평균 분자량: 297.3 g/mol
단동위원소 질량: 297.13649347

개요

Codeinone is an isoquinoline alkaloid. It is functionally related to a morphine. It is a conjugate base of a codeinone(1+).

이름 및 식별자

우선 이름: Codeinone
IUPAC: (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
현지명: 코디논
영어명: CODEINONE
분자식: C18H19NO3
분자량: 297.35

이름 및 동의어

Codeinone6-Codeinone467-13-022B5AW0ANNCHEBI:18399DTXSID701969093-methoxy-17-methyl-7,8-didehydro-4,5alpha-epoxymorphinan-6-one(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro(3,2-e)isoquinolin-7-oneRefChem:127384DTXCID60119400(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro(3,2-e)isoquinoline-7-one

이름 더 보기

코디논OXYCODONE BASEC061716-OxocodeineOxycodone Related Compound CCodeine Monohydrate Impurity IOxycodone Related CoMpound C CIIOxycodone USP Related Compound CCodeine Monohydrate EP Impurity I

207-386-1935-619-3UNII-22B5AW0ANNEINECS 207-386-1(5alpha)-7,8-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-oneBRN 00941884-27-00-03599 (Beilstein Handbook Reference)Morphinan-6-one, 7,8-didehydro-4,5-alpha-epoxy-3-methoxy-17-methyl-

데이터베이스 식별자

CAS: 467-13-0
PubChem CID: 5459910
DTXSID: DTXSID70196909
ChEMBL: CHEMBL257627
ChEBI: CHEBI:18399
UNII: 22B5AW0ANN
EC Number: 207-386-1、935-619-3
Nikkaji: J11.325E

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 38.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 22
형식 전하: 0
복잡도: 546

물리화학적 성질

녹는점: 182 · 182-183°C
끓는 점: 466.9 · 466.9±45.0 °C(Predicted)
밀도: 1.34 · 1.34±0.1 g/cm3(Predicted)
저장 조건: -20 °C · Controlled Substance, -20°C Freezer
용해도: 20 mg/ml; · DMF: 20 mg/ml; DMF:PBS (pH 7.2) (1:1): 0.5 mg/ml; DMSO: 10 mg/ml
물리적 상태: 결정성 고체
산도 계수 (pKa): 8.1 · 8.10±0.20(Predicted)
주요 응용: 제약
InChI: 1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1
InChIKey: XYYVYLMBEZUESM-CMKMFDCUSA-N
SMILES: N1([C@H]2[C@H]3[C@@]4([C@@H](Oc5c4c(ccc5OC)C2)C(=O)C=C3)CC1)C

화학적 성질

Brown Solid

안전 및 규제

GHS 분류

GHS Classification · 6건

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P270, P271, P301+P316, P301+P317, P304+P340, P316, P321, P330, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]