6-케토날부핀

6-Ketonalbuphine

HCID 44465003

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 16676-33-8
표준 SMILES: O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CCC2)[C@H]1O5
InChIKey: VANAVLBJMFLURS-MBPVOVBZSA-N
분자식: C21H25NO4
평균 분자량: 355.4 g/mol
단동위원소 질량: 355.17835828

이름 및 식별자

우선 이름: 6-Ketonalbuphine
IUPAC: (4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
현지명: 6-케토날부핀
영어명: 6-Keto Nalbuphine
분자식: C21H25NO4
분자량: 355.43

이름 및 동의어

6-KetonalbuphineRefChem:543499935-618-86-Keto Nalbuphine16676-33-8Nalbuphone(4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-2,3,4,4a,5,6-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7(7aH)-oneNalbuphine Impurity 7Naltrexone Impurity N4CHEMBL3248740SCHEMBL10505168DTXSID80659196

이름 더 보기

6-케토날부핀6-KETO LBUPHINETranexamic Acid Impurity 33Nabuphine hydrochloride impurity 1Morphinan-6-one, 17-(cyclobutylmethyl)-4,5-epoxy-3,14-dihydroxy-, (5α)-(4R,4aS,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one(4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one

VANAVLBJMFLURS-MBPVOVBZSA-NN-(cyclobutylmethyl)-noroxymorphone(5alpha)-17-(Cyclobutylmethyl)-3,14-dihydroxy-4,5-epoxymorphinan-6-one17-(Cyclobutylmethyl)-3,14-dihydroxy-5alpha-4,5-epoxymorphinan-6-one

데이터베이스 식별자

CAS: 16676-33-8
PubChem CID: 44465003
DTXSID: DTXSID80659196
ChEMBL: CHEMBL3248740
EC Number: 935-618-8
Nikkaji: J751.644D

물성

구조 계산 물성

XLogP: 2.5
극성 표면적: 70 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 26
형식 전하: 0
복잡도: 636

물리화학적 성질

끓는 점: 567 · 567.0±50.0 °C(Predicted)
밀도: 1.43 · 1.43±0.1 g/cm3(Predicted)
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 9.17 · 9.17±0.40(Predicted)
물리적 상태: 고체
색상: 흰색에서 황백색까지

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

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

P233, P260, P261, P262, P264, P270, P271, P272, P280, P284, P301+P316, P302+P352, P304+P340, P316, P319, P321, P330, P333+P317, P342+P316, P361+P364, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.