alpha-(((1,1-Dimethylethoxy)carbonyl)amino)cyclohexa-1,4-diene-1-acetic acid
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Basic information
- CAS
57410-95-4- Standard SMILES
CC(C)(C)OC(=O)NC(C(=O)O)C1=CCC=CC1- InChIKey
VAJQVCXAZPZIGP-UHFFFAOYSA-N- Molecular formula
- C13H19NO4
- Average molar mass
- 253.29 g/mol
- Monoisotopic mass
- 253.13140809
Names & identifiers
- Preferred name
- alpha-(((1,1-Dimethylethoxy)carbonyl)amino)cyclohexa-1,4-diene-1-acetic acid
- IUPAC
- 2-cyclohexa-1,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
- English name
- alpha-[[(1,1-dimethylethoxy)carbonyl]amino]cyclohexa-1,4-diene-1-acetic acid
- Molecular formula
- C13H19NO4
- Molecular weight
- 253.29
Names & synonyms
57410-95-4alpha-(((1,1-Dimethylethoxy)carbonyl)amino)cyclohexa-1,4-diene-1-acetic acidALPHA-[[(1,1-DIMETHYLETHOXY)CARBONYL]AMINO]CYCLOHEXA-1,4-DIENE-1-ACETIC ACIDEINECS 260-722-9NSC236531SCHEMBL10808779DTXSID501149957NSC 236531NSC-236531DB-243035NS00054061[(TERT-BUTOXYCARBONYL)AMINO](CYCLOHEXA-1,4-DIEN-1-YL)ACETIC ACID
Show more names
α-[[(1,1-Dimethylethoxy)carbonyl]amino]-1,4-cyclohexadiene-1-acetic acid1,4-Cyclohexadiene-1-acetic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-
I+/--[[(1,1-Dimethylethoxy)carbonyl]amino]-1,4-cyclohexadiene-1-acetic acid
Database identifiers
- CAS
57410-95-4- PubChem CID
- 93663
- DTXSID
DTXSID501149957- EC Number
- 260-722-9
- Nikkaji
- J304.938H
Properties
Computed structural propertiesFilling in
- XLogP
- 2
- Topological polar surface area
- 75.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 390
Physicochemical properties
- Boiling point
- 400 · 400.0±42.0 °C(Predicted)
- Density
- 1.171 · 1.171±0.06 g/cm3(Predicted)
- pka
- 3.74 · 3.74±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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