3-(Alanylamino)cyclohexa-1,5-diene-1-carboxylic acid
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Basic information
- CAS
741203-05-4- Standard SMILES
CC(N)C(=O)NC1C=C(C(=O)O)C=CC1- InChIKey
YMLFQJCPNIDMCM-UHFFFAOYSA-N- Molecular formula
- C10H14N2O3
- Average molar mass
- 210.23 g/mol
- Monoisotopic mass
- 210.10044231
Names & identifiers
- Preferred name
- 3-(Alanylamino)cyclohexa-1,5-diene-1-carboxylic acid
- IUPAC
- 3-(2-aminopropanoylamino)cyclohexa-1,5-diene-1-carboxylic acid
- English name
- 1,5-Cyclohexadiene-1-carboxylicacid,3-[(2-amino-1-oxopropyl)amino]-(9CI)
- Molecular formula
- C10H14N2O3
- Molecular weight
- 210.23
Names & synonyms
741203-05-43-(Alanylamino)cyclohexa-1,5-diene-1-carboxylic acidDTXSID10606370DB-2676311,5-CYCLOHEXADIENE-1-CARBOXYLIC ACID, 3-[(2-AMINO-1-OXOPROPYL)AMINO]-1,5-Cyclohexadiene-1-carboxylicacid,3-[(2-amino-1-oxopropyl)amino]-(9CI)
Database identifiers
- CAS
741203-05-4- PubChem CID
- 20375720
- DTXSID
DTXSID10606370
Properties
Computed structural propertiesFilling in
- XLogP
- -2.5
- Topological polar surface area
- 92.4 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 334
Physicochemical properties
- Boiling point
- 486.9 · 486.9±45.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- pka
- 4.35 · 4.35±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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