3'-Hydroxycotinine, trans-

HCID 107963
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Basic information

CAS
108450-02-8
Standard SMILES
CN1C(=O)[C@H](O)C[C@H]1c1cccnc1
InChIKey
XOKCJXZZNAUIQN-DTWKUNHWSA-N
Molecular formula
C10H12N2O2
Average molar mass
192.21 g/mol
Monoisotopic mass
192.08987763

Names & identifiers

Preferred name
3'-Hydroxycotinine, trans-
IUPAC
(3R,5S)-3-hydroxy-1-methyl-5-pyridin-3-ylpyrrolidin-2-one

Names & synonyms

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
Show more names
(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

Database identifiers

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

Properties

Computed structural properties

XLogP
-0.9
Topological polar surface area
53.4 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
1
Heavy atoms
14

Safety & regulation

GHS classification

GHS Classification · 5 items

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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (97.5%)

Related reactions

2 records
New reaction record

Compound notes

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