1-(Diphenylmethyl)azetidin-3-ol
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Basic information
- CAS
18621-17-5- Standard SMILES
OC1CN(C(c2ccccc2)c2ccccc2)C1- InChIKey
MMAJXKGUZYDTHV-UHFFFAOYSA-N- Molecular formula
- C16H17NO
- Average molar mass
- 239.31 g/mol
- Monoisotopic mass
- 239.13101416
Names & identifiers
- Preferred name
- 1-(Diphenylmethyl)azetidin-3-ol
- IUPAC
- 1-benzhydrylazetidin-3-ol
- English name
- 1-benzhydrylazetidin-3-Ol
- Molecular formula
- C16H17NO
- Molecular weight
- 239.31
Names & synonyms
1-(diphenylmethyl)azetidin-3-olDTXSID20940050RefChem:427742DTXCID30897400606-074-61-Benzhydrylazetidin-3-ol18621-17-51-Benzhydrylazetan-3-ol1-(Diphenylmethyl)-3-hydroxyazetidine1-Benzhydryl-azetidin-3-ol40432-51-71-(Diphenylmethyl)-3-azetidinol
Show more names
NSC 3190451-BenzhydryLBaricitinib-008BUTTPARK 37\04-131-Benzydrylazetan-3-ol-benzhydrylazetidin-3-olN-Benzhydryl-3-azetidinol
1-benzhydryl-3-hydroxyazetidine1-Benzhydryl-3-azetidinol300683-73-23-Azetidinol, 1-(diphenylmethyl)-1-diphenylmethyl-3-hydroxyazetidineMFCD002051091-diphenylmethylazetidin-3-ol1-benzhydryl-3-azetanol
Database identifiers
- CAS
18621-17-5- PubChem CID
- 330448
- DTXSID
DTXSID20940050- ChEMBL
CHEMBL3763552- UNII
- 98B9Q298FP
- EC Number
- 606-074-6
- Nikkaji
- J82.782G
Properties
Computed structural propertiesFilling in
- XLogP
- 2.6
- Topological polar surface area
- 23.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 232
Physicochemical properties
- Melting point
- 106 °C · 106 °C
- Boiling point
- 353.8 · 353.8±42.0 °C(Predicted)
- Density
- 1.189 · 1.189±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 14.24 · 14.24±0.20(Predicted)
- color
- Off-White to Pale Yellow
- InChI
- InChI=1S/C16H17NO/c18-15-11-17(12-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-16,18H,11-12H2
- InChIKey
- MMAJXKGUZYDTHV-UHFFFAOYSA-N
- SMILES
- N1(C(C2=CC=CC=C2)C2=CC=CC=C2)CC(O)C1
- CAS DataBase Reference
- 18621 · 18621-17-5(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07,GHS05
- Signal word
- Warning
- Hazard statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 2.2% (1 of 45) of reports.
Danger
H314 (86.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 7 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationStatus: Active Update: 23-08-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/32830
Hazard Classes and CategoriesSkin Corr. 1B (86.7%)
Safety data
- ridadr
- UN3259
- hs_code
- 29339900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS05
- hazard_code
- Xi,C
- hazard_note
- Irritant
- safety_code
- 26-37/39
- hazard_class
- 8
- Hazard statements
- H315-H319-H314-H318
- REACH Registrations
- Inactive
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses1-(Diphenylmethyl)-3-hydroxyazetidine is used to identify inhibitors of CYP 3A4.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
253 records
Compound notes
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