CAS 922516-08-3 2-{1-[(Tert-butoxy)carbonyl]piperidin-4-yl}-1,3-oxazole-4-carboxylic acid (HCID 67461583)

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Basic information

CAS: 922516-08-3
Standard SMILES: CC(C)(C)OC(=O)N1CCC(c2nc(C(=O)O)co2)CC1
InChIKey: UGZIVTFRKNAYGV-UHFFFAOYSA-N
Molecular formula: C14H20N2O5
Average molar mass: 296.32 g/mol

Names & identifiers

Preferred name: 2-{1-[(Tert-butoxy)carbonyl]piperidin-4-yl}-1,3-oxazole-4-carboxylic acid
IUPAC: 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylic acid
English name: 2-{1-[(tert-Butoxy)carbonyl]piperidin-4-yl}-1,3-oxazole-4-carboxylic acid
Molecular formula: C14H20N2O5
Molecular weight: 296.32

Names & synonyms

922516-08-32-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-1,3-oxazole-4-carboxylic acid2-(1-((tert-butoxy)carbonyl)piperidin-4-yl)-1,3-oxazole-4-carboxylic acidRefChem:450624895-922-02-(1-(tert-butoxycarbonyl)piperidin-4-yl)oxazole-4-carboxylic acid2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylic acidSCHEMBL2581432UGZIVTFRKNAYGV-UHFFFAOYSA-NXLB51608MFCD12547280SY532851

Show more names

1-Piperidinecarboxylic acid, 4-(4-carboxy-2-oxazolyl)-, 1,1-dimethylethyl ester

DB-201970CS-01298122-(1-Boc-4-piperidyl)oxazole-4-carboxylic AcidEN300-6490905A1-18938Z15057018362-(1-tert-butoxycarbonyl-4-piperidyl)oxazole-4-carboxylic acid2-(1-(tert-butoxycarbonyl)piperidin-4-yl)oxazole-4-carboxylicacid

Database identifiers

CAS: 922516-08-3

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 92.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 4
Heavy atoms: 21
Formal charge: 0
Complexity: 399

Physicochemical properties

Boiling point: 449.7 · 449.7±35.0 °C(Predicted)
Density: 1.248 · 1.248±0.06 g/cm3(Predicted)
form: solid
pka: 3.41 · 3.41±0.10(Predicted)
InChI: 1S/C14H20N2O5/c1-14(2,3)21-13(19)16-6-4-9(5-7-16)11-15-10(8-20-11)12(17)18/h8-9H,4-7H2,1-3H3,(H,17,18)
InChIKey: UGZIVTFRKNAYGV-UHFFFAOYSA-N
UNSPSC Code: 12352106 · 12352106
Symbol(GHS): 7 · GHS07,GHS09
Signal word: Warning
Hazard statements: 315 · H315-H317-H319-H400
Precautionary statements: 261 · P261-P264-P273-P280-P391
WGK Germany: 3 · WGK 3
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 1 Eye · Aquatic Acute 1Eye Irrit. 2Skin Irrit. 2Skin Sens. 1

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

wgk: WGK 3
Signal word: Warning
Symbol(GHS): GHS07,GHS09
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H317-H319-H400
Hazard Classifications: Aquatic Acute 1Eye Irrit. 2Skin Irrit. 2Skin Sens. 1
Precautionary statements: P261-P264-P273-P280-P391