Basic information
- CAS
10314-98-4- Standard SMILES
O=C(O)C1CCN(C(=O)OCc2ccccc2)CC1- InChIKey
URTPNQRAHXRPMP-UHFFFAOYSA-N- Molecular formula
- C14H17NO4
- Average molar mass
- 263.29 g/mol
- Monoisotopic mass
- 263.11575802
Names & identifiers
- Preferred name
- 1-Carbobenzoxy-4-piperidinecarboxylic Acid
- IUPAC
- 1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
- English name
- 1-[(Benzyloxy)carbonyl]piperidine-4-carboxylic acid
- Molecular formula
- C14H17NO4
- Molecular weight
- 263.29
Names & synonyms
Show more names
Database identifiers
- CAS
10314-98-4- PubChem CID
- 736489
- ChEMBL
CHEMBL1428992- EC Number
- 674-532-2
- Nikkaji
- J2.484.793D
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 317
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
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38-36
- Safety Statements
- 26 · 26-36/37/39-37/39
- HazardClass
- IRRITANT
- HS Code
- 29333990 · 29333990
Safety & regulation
GHS classification
GHS Classification
Warning
H302+H312+H332 (16.7%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation];H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (16.7%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (16.7%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (83.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 6 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
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
Suppliers100 total
Related reactions
Compound notes
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