Basic information
- CAS
81653-88-5- Standard SMILES
CC(C)(C)OC(=O)n1cnc(/C=C/C(=O)O)c1- InChIKey
BGNMSJBSPKDGNR-SNAWJCMRSA-N- Molecular formula
- C11H14N2O4
- Average molar mass
- 238.24 g/mol
- Monoisotopic mass
- 238.09535693
Names & identifiers
- Preferred name
- 3-(1-(tert-Butoxycarbonyl)-1H-imidazol-4-yl)acrylic acid
- IUPAC
- (E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]prop-2-enoic acid
- English name
- 1H-Imidazole-1-carboxylic acid, 4-(2-carboxyethenyl)-, 1-(1,1-dimethylethyl) ester
- Molecular formula
- C11H14N2O4
- Molecular weight
- 238.24
Names & synonyms
3-(1-(tert-Butoxycarbonyl)-1H-imidazol-4-yl)acrylic acid1006066-10-93-{1-[(tert-butoxy)carbonyl]-1H-imidazol-4-yl}prop-2-enoic acidAKOS02266031081653-88-5CS-0345090EN300-18776091H-Imidazole-1-carboxylic acid, 4-(2-carboxyethenyl)-, 1-(1,1-dimethylethyl) ester
Database identifiers
- CAS
81653-88-5- PubChem CID
- 5774645
- EC Number
- 119-559-8
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 81.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 333
Physicochemical properties
- Boiling point
- 405.9 · 405.9±37.0 °C(Predicted)
- Density
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- pka
- 3.54 · 3.54±0.10(Predicted)
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Chemistry & industry
Suppliers1 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…