trans-Azetidine-2,4-dicarboxylic acid
Basic information
- CAS
161596-62-9- Standard SMILES
O=C(O)[C@@H]1C[C@@H](C(=O)O)N1- InChIKey
JMVIGOFRIJJUAW-HRFVKAFMSA-N- Molecular formula
- C5H7NO4
- Average molar mass
- 145.11 g/mol
- Monoisotopic mass
- 145.0375077
Names & identifiers
- Preferred name
- trans-Azetidine-2,4-dicarboxylic acid
- IUPAC
- (2S,4S)-azetidine-2,4-dicarboxylic acid
- English name
- (+/-)-trans-Azetidine-2,4-dicarboxylic acid
- Molecular formula
- C5H7NO4
- Molecular weight
- 145.11
Names & synonyms
trans-Azetidine-2,4-dicarboxylic acid161596-62-9DTXSID80424982RefChem:898884DTXCID50375816(2S,4S)-2,4-Azetidinedicarboxylic acid634-064-1(2S,4S)-azetidine-2,4-dicarboxylic acidtADA121050-03-1(2S,4S)-(-)-Azetidine-2,4-dicarboxylic acidMFCD00672648
Show more names
T-ADATRANS-2,4-AZETIDINEDICARBOXYLIC ACIDTRANS-AZETIDINE-2,4-DICARBOXYLIC ACID SOLID2,4-Azetidinedicarboxylicacid,(2S,4S)-(9CI)(2S,4S)-(-)-Azetidine-2,4-dicarboxylic acid,98%(2S,4S)-(-)-AZETIDINE-2,4-DICARBOXYLIC ACID 98%
2,4-Azetidinedicarboxylic acid, (2S,4S)-(+/-)-trans-azetidine-2,4-dicarboxylic acidTocris-0860Lopac0_000099CHEMBL43528SCHEMBL179767CCG-204194LP00099
Database identifiers
- CAS
161596-62-9- PubChem CID
- 6604769
- DTXSID
DTXSID80424982- ChEMBL
CHEMBL43528- EC Number
- 634-064-1
- Nikkaji
- J323.284K
Properties
Computed structural properties
- XLogP
- -3.1
- Topological polar surface area
- 86.6 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 160
Physicochemical properties
- Boiling point
- 264.2 °C · 264.2°C (rough estimate)
- Density
- 1.5047 · 1.5047 (rough estimate)
- refractive index
- 1.432 · 1.4320 (estimate)
- storage temp.
- 0 · 0-6°C
- solubility
- 2 O: · H2O: 5.7 mg/mL
- form
- solid
- pka
- 1.73 · 1.73±0.40(Predicted)
- color
- white
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H335-H315
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard statements
- H319-H335-H315
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Applications
Uses(2S,4S)-(-)-Azetidine-2,4-dicarboxylic acid inhibits forskolin-stimulated cAMP accumulation by 33% in Chinese hamster ovary (CHO) cells expressing human mGlu2 receptors.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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