Basic information
- CAS
25333-42-0- Standard SMILES
O[C@H]1CN2CCC1CC2- InChIKey
IVLICPVPXWEGCA-ZETCQYMHSA-N- Molecular formula
- C7H13NO
- Average molar mass
- 127.18 g/mol
- Monoisotopic mass
- 127.09971404
Names & identifiers
- Preferred name
- 3-Quinuclidinol, (-)-
- IUPAC
- (3R)-1-azabicyclo[2.2.2]octan-3-ol
- English name
- (R)-(-)-3-Quinuclidinol
- Molecular formula
- C7H13NO
- Molecular weight
- 127.18
Names & synonyms
(R)-(-)-3-Quinuclidinol25333-42-0(R)-Quinuclidin-3-ol(R)-3-QUINUCLIDINOL3-Quinuclidinol l-form(R)-3-Quinuclidol3-Quinuclidinol, (-)-(R)-3-Hydroxyquinuclidinel-3-Quinuclidinol19XL022LM31-Azabicyclo[2.2.2]octan-3-ol, (3R)-EINECS 246-857-6
Show more names
Solifenacin Impurity ER3QDOJACS-25333-42-0(R)-3-Quinuclinol(R)-Quinuclidinol(-)-3-Qinuclidinol(R)H-3-Quinuclidinol
NARONAPRIDE METABOLITE M5DTXSID50179977EC 246-857-63-QUINUCLIDINOL L-FORM [MI]1-AZABICYCLO(2.2.2)OCTAN-3-OL, (3R)-RefChem:505292DTXCID10102468(3R)-1-azabicyclo[2.2.2]octan-3-ol
Database identifiers
- CAS
25333-42-0- PubChem CID
- 91404
- DTXSID
DTXSID50179977- UNII
- 19XL022LM3
- EC Number
- 246-857-6
- Nikkaji
- J1.522.071F、J254.859C
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 23.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 107
Physicochemical properties
- Melting point
- 217 · 217-224 °C
- alpha
- -44.5 · -44.5 º (c=3, 1N HCl)
- Boiling point
- 120 °C · 120 °C (20.2527 mmHg)
- Density
- 1.0083 · 1.0083 (rough estimate)
- vapor pressure
- 0.006 · 0.006-0.016Pa at 20-25℃
- refractive index
- 1.483 · 1.4830 (estimate)
- storage temp.
- Flammables area
- pka
- 14.75 · 14.75±0.20(Predicted)
- form
- Crystalline Powder
- color
- White to faintly beige
- Water Solubility
- 100 g/100 · 100 g/100 mL
- InChI
- InChI=1S/C7H13NO/c9-7-5-8-3-1-6(7)2-4-8/h6-7,9H,1-5H2/t7-/m0/s1
- InChIKey
- IVLICPVPXWEGCA-ZETCQYMHSA-N
- SMILES
- N12CCC(CC1)[C@@H](O)C2
- LogP
- -2.8 at · -2.8 at 20℃ and pH7
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 4.3% (1 of 23) of reports.
Danger
H228 (47.8%): Flammable solid [Danger Flammable solids]
P210, P240, P241, P260, P261, P264, P270, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P333+P317, P362+P364, P363, P370+P378, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 23 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 01-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25385
Hazard Classes and CategoriesFlam. Sol. 1 (47.8%)
Safety data
- ridadr
- 3263
- hs_code
- 29339980
- risk_code
- 34-11
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- C-F,C,F
- safety_code
- 45-36/37/39-26-16
- Hazard statements
- H302-H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
Chemistry & industry
Applications
UsesHypotensive. Synthon for preparation of cholinergic receptor ligands and anesthetics
UsesSitagliptin phosphateintermediate
Upstream & downstream products
Upstream raw materials
Related reactions
246 records
Compound notes
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