Basic information
- CAS
18621-18-6- Standard SMILES
Cl.OC1CNC1- InChIKey
UQUPQEUNHVVNKW-UHFFFAOYSA-N- Molecular formula
- C3H8ClNO
- Average molar mass
- 109.55 g/mol
- Monoisotopic mass
- 109.02944156
Names & identifiers
- Preferred name
- 3-Hydroxyazetidine hydrochloride
- IUPAC
- azetidin-3-ol;hydrochloride
- English name
- 3-Hydroxyazetidine hydrochloride
- Molecular formula
- C3H8ClNO
- Molecular weight
- 109.55
Names & synonyms
3-Hydroxyazetidine hydrochloride18621-18-6DTXSID30374721RefChem:94255DTXCID10325751628-004-3Azetidin-3-ol Hydrochlorideazetidin-3-ol hcl3-Hydroxyazetidine HClazetidin-3-ol hydrochloride saltMFCD02683887azetidin-3-ol;hydrochloride
Show more names
Azetidin-3-ol hydrochloride, 3-Hydroxyazetane hydrochlorideAZETAN-2-ONEBUTTPARK 75\04-67Azetidine-3-ol.HclBaricitinib-009-HCl3-hydroxyazatidine HCl3-Hydroxyl-azetidine HCl
3-Azetidinol HydrochlorideAzetidin-3-ol (hydrochloride)azetidine-3-ol hydrochloride3-hydroxyazetidinium chlorideazetidin-3-ol, hydrochloride3-hydroxy-azetidinium chlorideazetidin-3-ol monohydrochloride3-hydroxy azetidine hydrochloride
Database identifiers
- CAS
18621-18-6- PubChem CID
- 2759290
- DTXSID
DTXSID30374721- EC Number
- 628-004-3
Properties
Computed structural properties
- Topological polar surface area
- 32.3 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 33.9
Physicochemical properties
- Melting point
- 85 · 85-90 °C
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly), Water (Slightly)
- form
- Solid
- color
- White to Off-White
- Water Solubility
- Soluble in water, DMSO, methanol.
- Sensitive
- Hygroscopic
- Stability
- Hygroscopic
- InChI
- InChI=1S/C3H7NO.ClH/c5-3-1-4-2-3;/h3-5H,1-2H2;1H
- InChIKey
- UQUPQEUNHVVNKW-UHFFFAOYSA-N
- SMILES
- C1(O)CNC1.Cl
- CAS DataBase Reference
- 18621 · 18621-18-6(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 1.9% (1 of 52) of reports.
Danger
H302 (84.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 52 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (84.6%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- UN1759
- hs_code
- 29339900
- risk_code
- 36/37/38-41-37/38-22
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- C,Xi,Xn
- hazard_note
- Harmful/Corrosive
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H318-H335
- REACH Registrations
- Active
Chemistry & industry
Applications
Description3-hydroxyazaecyclobutane hydrochloride is an azaecyclobutane compound that is an important intermediate in the synthesis of Brectinib, which is obtained through a multi-step reaction. Brectinib was approved by the European Union. The monotherapy or in combination with methotrexate for the treatment of adult patients with moderate to severe active rheumatoid arthritis with inadequate or intolerant relief from one or more antirheumatic drugs. It is also the first JAK inhibitor approved in the European Union for the treatment of rheumatoid arthritis.
Uses3-Hydroxyazetidine hydrochloride is an building block used in a recent synthesis of a fluoroquinolone antibiotic and a useful intermediate in the synthesis of polypeptides.
Upstream & downstream products
Upstream raw materials
Related reactions
282 records
Compound notes
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