Tropinone

HCID 446337

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Basic information

CAS: 532-24-1
Standard SMILES: CN1[C@@H]2CC[C@H]1CC(=O)C2
InChIKey: QQXLDOJGLXJCSE-KNVOCYPGSA-N
Molecular formula: C8H13NO
Average molar mass: 139.19 g/mol

Overview

Tropinone is a tropane alkaloid. It is a conjugate base of a tropiniumone.

Names & identifiers

Preferred name: Tropinone
IUPAC: (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-one

Names & synonyms

(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-one3-Tropanone3-TropinoneTropinon2A8CC8KA5FTropanoneCHEBI:166561alphaH,5alphaH-Tropan-3-oneNSC-118012N-Methyl-8-azabicyclo[3.2.1]octan-3-oneN-METHYL-8-AZABICYCLO(3.2.1)OCTAN-3-ONE(1R,5S)-8-METHYL-8-AZABICYCLO(3.2.1)OCTAN-3-ONE

Show more names

DTXSID30862133RefChem:933574DTXCID20810941208-530-6532-24-18-Azabicyclo(3.2.1)octan-3-one, 8-methyl-8-Methyl-8-azabicyclo(3.2.1)octan-3-oneTropinone

Database identifiers

CAS: 532-24-1
PubChem CID: 446337
ChEMBL: CHEMBL1236344
ChEBI: CHEBI:16656
UNII: 2A8CC8KA5F
EC Number: 208-530-6
Nikkaji: J2.818.208B、J523.052G、J736.943C

Properties

Computed structural propertiesFilling in

XLogP: 0.3
Topological polar surface area: 20.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 151

Experimental & physicochemical properties

DrugsPharmaceuticals -> Listed in ZINC15

SpringerMaterials PropertiesChemical shift

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302+H332 (11.1%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.