1-Amino-4-oxocyclohexane-1-carboxylic acid
Basic information
- CAS
285996-77-2- Standard SMILES
NC1(C(=O)O)CCC(=O)CC1- InChIKey
CESXXYZXSIXCFU-UHFFFAOYSA-N- Molecular formula
- C7H11NO3
- Average molar mass
- 157.17 g/mol
- Monoisotopic mass
- 157.07389321
Names & identifiers
- Preferred name
- 1-Amino-4-oxocyclohexane-1-carboxylic acid
- IUPAC
- 1-amino-4-oxocyclohexane-1-carboxylic acid
- English name
- 1-Amino-1-carboxy-4-cyclohexanone
- Molecular formula
- C7H11NO3
- Molecular weight
- 157.17
Names & synonyms
285996-77-21-Amino-4-oxocyclohexane-1-carboxylic acidCyclohexanecarboxylic acid, 1-amino-4-oxo-1-Amino-4-oxo-cyclohexanecarboxylic acidMFCD056637351-AMINO-1-CARBOXY-4-CYCLOHEXANONE1-amino-4-oxocyclohexanecarboxylic acidSCHEMBL1768687DTXSID504363951-amino-4-oxocyclohexanecarboxylicacidAKOS023201957AB91397
Show more names
H-CHXON-OH1-Amino-1-carboxy-4-cyclohexaneCyclohexanecarboxylic acid, 1-amino-4-oxo- (9CI)
DA-07339CS-0450614EN300-312392F796621-Amino-1-carboxy-4-cyclohexanone (H-cHxOn-OH)F772584
Database identifiers
- CAS
285996-77-2- PubChem CID
- 10176239
- DTXSID
DTXSID50436395
Properties
Computed structural properties
- XLogP
- -3.4
- Topological polar surface area
- 80.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 190
Physicochemical properties
- Boiling point
- 342.5 · 342.5±42.0 °C(Predicted)
- Density
- 1.296 · 1.296±0.06 g/cm3(Predicted)
- storage temp.
- Store at Room Tem.
- pka
- 2.07 · 2.07±0.20(Predicted)
- Appearance
- white to off-white powder
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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