2-{[(Tert-butoxy)carbonyl]amino}-5-phenylthiophene-3-carboxylic acid
Basic information
- CAS
923010-21-3- Standard SMILES
CC(C)(C)OC(=O)Nc1sc(-c2ccccc2)cc1C(=O)O- InChIKey
WCSMLHVNQQUBIY-UHFFFAOYSA-N- Molecular formula
- C16H17NO4S
- Average molar mass
- 319.4 g/mol
- Monoisotopic mass
- 319.0878292
Names & identifiers
- Preferred name
- 2-{[(Tert-butoxy)carbonyl]amino}-5-phenylthiophene-3-carboxylic acid
- IUPAC
- 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylthiophene-3-carboxylic acid
Names & synonyms
923010-21-32-{[(tert-butoxy)carbonyl]amino}-5-phenylthiophene-3-carboxylic acidSCHEMBL3494989WCSMLHVNQQUBIY-UHFFFAOYSA-NDB-088552EN300-124585742-[(tert-butoxycarbonyl)amino]-5-phenylthiophene-3-carboxylic acid
Database identifiers
- CAS
923010-21-3- PubChem CID
- 57955697
- EC Number
- 156-020-6
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 415
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%)
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Compound notes
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