4-[(2-Tert-butylphenyl)amino]-4-oxobutanoic acid

HCID 6468356CAS 904807-77-8
Substructure searchFind similar structures

Basic information

Standard SMILES
CC(C)(C)c1ccccc1NC(=O)CCC(=O)O
InChIKey
OHADMZXCKCKARP-UHFFFAOYSA-N
Molecular formula
C14H19NO3
Average molar mass
249.3 g/mol
Monoisotopic mass
249.13649347

Names & identifiers

Preferred name
4-[(2-Tert-butylphenyl)amino]-4-oxobutanoic acid
IUPAC
4-(2-tert-butylanilino)-4-oxobutanoic acid
English name
CHEMBRDG-BB 9050501
Molecular formula
C14H19NO3
Molecular weight
249.31

Names & synonyms

904807-77-84-[(2-tert-butylphenyl)amino]-4-oxobutanoic acid4-(2-tert-butylanilino)-4-oxobutanoic acid3-[(2-tert-butylphenyl)carbamoyl]propanoic Acid4-((2-(tert-Butyl)phenyl)amino)-4-oxobutanoic acidMFCD06067116butanoic acid, 4-[[2-(1,1-dimethylethyl)phenyl]amino]-4-oxo-2749AFRZ6AS2RV3PSCHEMBL2963432DTXSID30424255OHADMZXCKCKARP-UHFFFAOYSA-N
Show more names
CHEMBRDG-BB 9050501OTAVA-BB 70206881084-[(2-tert-BButylphenyl)amino]-4-oxobutanoic Acid4-[(2-tert-butylphenyl)amino]-4-keto-butyric acidbutanoic acid, 4-[[2-(1,1-dimethylethyl)phenyl]amino]-4-ox4-[(2-tert-butylphenyl)amino]-4-oxobutanoic acid(SALTDATA: FREE)
ALBB-012087BBL017738STK478440AKOS003315814NCGC00336509-01VS-06448CS-0313812ST45173664

Database identifiers

CAS
904807-77-8
PubChem CID
6468356
DTXSID
DTXSID30424255
UNII
RZ6AS2RV3P

Properties

Computed structural properties

XLogP
2.2
Topological polar surface area
66.4 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
3
Rotatable bonds
5
Heavy atoms
18

Physicochemical properties

Boiling point
460.6 · 460.6±38.0 °C(Predicted)
Density
1.149 · 1.149±0.06 g/cm3(Predicted)
pka
4.7 · 4.70±0.10(Predicted)
HazardClass
IRRITANT

Safety & regulation

Safety data

hazard_class
IRRITANT

Chemistry & industry

Suppliers5 total

郑州为易化工产品有限公司0371-88888888 qq272369594;2159423853qq · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]

Related reactions

4 records
New reaction record

Linked notes

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