3-[(4-Tert-butylphenyl)formamido]propanoic acid
Basic information
- CAS
111830-21-8- Standard SMILES
CC(C)(C)c1ccc(C(=O)NCCC(=O)O)cc1- InChIKey
HJOIFNWQEBIKGT-UHFFFAOYSA-N- Molecular formula
- C14H19NO3
- Average molar mass
- 249.3 g/mol
- Monoisotopic mass
- 249.13649347
Names & identifiers
- Preferred name
- 3-[(4-Tert-butylphenyl)formamido]propanoic acid
- IUPAC
- 3-[(4-tert-butylbenzoyl)amino]propanoic acid
- English name
- 3-(4-TERT-BUTYL-BENZOYLAMINO)-PROPIONIC ACID(WXC09925)
- Molecular formula
- C14H19NO3
- Molecular weight
- 249.31
Names & synonyms
111830-21-83-[(4-tert-butylphenyl)formamido]propanoic acid3-(4-tert-Butyl-benzoylamino)-propionic acid3-[(4-tert-butylbenzoyl)amino]propanoic Acid3-(4-(Tert-butyl)benzamido)propanoic acidMFCD02936746N-(4-tert-butylbenzoyl)-beta-alanineOprea1_700236SCHEMBL15942950HTS27460AKOS0002646263-(4-(t-Butyl)benzamido)propanoic acid
Show more names
β-Alanine, N-[4-(1,1-dimethylethyl)benzoyl]-3-(4-TERT-BUTYL-BENZOYLAMINO)-PROPIONIC ACID(WXC09925)
NCGC00322325-013-(4-(Tert-butyl)benzamido)propanoicacidAS-67513CS-0307763ST45240815EN300-06632W18625AB01317235-02
Database identifiers
- CAS
111830-21-8- PubChem CID
- 2394039
- EC Number
- 138-861-0
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 299
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
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Related reactions
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Compound notes
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