1,4-Piperidinedicarboxylic acid, 1-(phenylmethyl) ester
Basic information
- CAS
10314-98-4- Standard SMILES
O=C([O-])C1CCN(C(=O)OCc2ccccc2)CC1- InChIKey
URTPNQRAHXRPMP-UHFFFAOYSA-M- Molecular formula
- C14H16NO4-
- Average molar mass
- 262.28 g/mol
- Monoisotopic mass
- 262.10793299
Names & identifiers
- Preferred name
- 1,4-Piperidinedicarboxylic acid, 1-(phenylmethyl) ester
- IUPAC
- 1-phenylmethoxycarbonylpiperidine-4-carboxylate
- English name
- 1-[(Benzyloxy)carbonyl]piperidine-4-carboxylic acid
- Molecular formula
- C14H17NO4
- Molecular weight
- 263.29
Names & synonyms
1,4-Piperidinedicarboxylic acid, 1-(phenylmethyl) esterDTXSID40908213AKOS0281087891-[(benzyloxy)carbonyl]piperidine-4-carboxylate1-CBZ-PIPERIDINE-4-CARBOXYLIC ACIDZ-INP-OHZ-NIP-OHZ-PIC(4)-OHCbz-DL-Inp-OHBUTTPARK 75\50-27RARECHEM AL BE 0487TIMTEC-BB SBB003079
Show more names
Z-ISONIPECOTIC ACIDN-CBZ-ISONIPECOTIC ACID
Database identifiers
- CAS
10314-98-4- PubChem CID
- 6932028
- DTXSID
DTXSID40908213
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 69.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- -1
- Complexity
- 312
Physicochemical properties
- Melting point
- 78 °C · 78 °C
- Boiling point
- 443.9 · 443.9±45.0 °C(Predicted)
- Density
- 1.265 · 1.265±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- pka
- 4.55 · 4.55±0.20(Predicted)
- color
- White to Almost white
- InChI
- InChI=1S/C14H17NO4/c16-13(17)12-6-8-15(9-7-12)14(18)19-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,16,17)
- InChIKey
- URTPNQRAHXRPMP-UHFFFAOYSA-N
- SMILES
- N1(C(OCC2=CC=CC=C2)=O)CCC(C(O)=O)CC1
- CAS DataBase Reference
- 10314 · 10314-98-4(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
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
- hs_code
- 29333990
- risk_code
- 36/37/38-36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37/39-37/39
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Applications
Uses1-[(Benzyloxy)carbonyl]piperidine-4-carboxylic acid serves as a precursor for synthesizing benzyl 4-{[(2-cyano-4,5-dimethoxyphenyl)amino]carbonyl}piperidine-1-carboxylate via reaction with 2-amino-4,5-dimethoxybenzonitrile, where the acid is first treated with oxalyl chloride and DMF in dichloromethane to form an intermediate[1].
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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