기본 정보
- CAS
108450-02-8- 표준 SMILES
CN1C(=O)[C@H](O)C[C@H]1c1cccnc1- InChIKey
XOKCJXZZNAUIQN-DTWKUNHWSA-N- 분자식
- C10H12N2O2
- 평균 분자량
- 192.21 g/mol
- 단동위원소 질량
- 192.08987763
이름 및 식별자
- 우선 이름
- 3'-Hydroxycotinine, trans-
- IUPAC
- (3R,5S)-3-hydroxy-1-methyl-5-pyridin-3-ylpyrrolidin-2-one
이름 및 동의어
trans-3'-hydroxycotininetrans-3-Hydroxycotinine(3R,5S)-3-hydroxy-1-methyl-5-(pyridin-3-yl)pyrrolidin-2-oneH7LH47Y29ADTXSID30873224CHEBI:711823'-HYDROXYCOTININE, TRANS-RefChem:789457DTXCID10820731Hydroxycotinine34834-67-8trans-3'-Hydroxy Cotinine
이름 더 보기
(3R,5S)-3-hydroxy-1-methyl-5-pyridin-3-ylpyrrolidin-2-one3-hydroxy-1-methyl-5-pyridin-3-yl-pyrrolidin-2-one223655-46-73-Hydroxy-1-methyl-5-(3-pyridinyl)-2-pyrrolidinoneTrans-3-hydroxy-1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one2-Pyrrolidinone, 3-hydroxy-1-methyl-5-(3-pyridinyl)-, (3R,5S)-108450-02-8(3R-trans)-3-hydroxy-1-methyl-5-(3-pyridinyl)-2-Pyrrolidinone
데이터베이스 식별자
- CAS
108450-02-8、34834-67-8- PubChem CID
- 107963
- DTXSID
DTXSID30873224- ChEMBL
CHEMBL1614639- ChEBI
CHEBI:71182- UNII
- H7LH47Y29A
- EC Number
- 803-421-5
- Nikkaji
- J109.375D
물성
구조 계산 물성
- XLogP
- -0.9
- 극성 표면적
- 53.4 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 232
안전 및 규제
GHS 분류
GHS Classification
Danger
H301 (97.5%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 3 (97.5%)
관련 반응
2건
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