CAS 149353-75-3 4-(4-Carboxy-phenyl)-piperidine-1-carboxylic acid tert-butyl ester (HCID 22492859)

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Basic information

CAS: 149353-75-3
Standard SMILES: CC(C)(C)OC(=O)N1CCC(c2ccc(C(=O)O)cc2)CC1
InChIKey: YCNVQGGUCDVTIZ-UHFFFAOYSA-N
Molecular formula: C17H23NO4
Average molar mass: 305.4 g/mol
Monoisotopic mass: 305.16270822

Names & identifiers

Preferred name: 4-(4-Carboxy-phenyl)-piperidine-1-carboxylic acid tert-butyl ester
IUPAC: 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
English name: N-BOC-4-(4-CARBOXYPHENYL) PIPERIDINE
Molecular formula: C17H23NO4
Molecular weight: 305.37

Names & synonyms

4-(4-carboxy-phenyl)-piperidine-1-carboxylic acid tert-butyl esterRefChem:514000805-103-1149353-75-34-(1-(tert-butoxycarbonyl)piperidin-4-yl)benzoic acidn-boc-4-(4-carboxyphenyl) piperidine1-N-Boc-4-(4'-Carboxyphenyl)piperidinen-boc-4-(4-carboxyphenyl)piperidine4-(1-Boc-4-piperidyl)benzoic AcidMFCD021788974-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid1-boc-4-(4-carboxy-phenyl)-piperidine

Show more names

4-[1-[(2-methylprop1-N-BOC-4-(4''-CARBOXYPHENYL)PIPERIDINE4-(4-Carboxy-phenyl)-piperidine-1-carboxylic acid4-(1-(tert-Butoxycarbonyl)piperidin-4-yl)benzoicaci

1-PIPERIDINECARBOXYLIC ACID, 4-(4-CARBOXYPHENYL)-, 1-(1,1-DIMETHYLETHYL) ESTER4-[1-(TERT-BUTOXYCARBONYL)PIPERIDIN-4-YL]BENZOIC ACIDn-boc-piperidin-4-ylbenzoic acid1-Boc-4-(4-carboxyphenyl)piperidine4-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}benzoic acidSCHEMBL2268544-(1-(tert-Butoxycarbonyl)piperidin-4-yl)benzoicacidorb3176148

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 66.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 22
Formal charge: 0
Complexity: 399

Physicochemical properties

Boiling point: 448 · 448.0±45.0 °C(Predicted)
Density: 1.168 · 1.168±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 4.31 · 4.31±0.10(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C17H23NO4/c1-17(2,3)22-16(21)18-10-8-13(9-11-18)12-4-6-14(7-5-12)15(19)20/h4-7,13H,8-11H2,1-3H3,(H,19,20)
InChIKey: YCNVQGGUCDVTIZ-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCC(C2=CC=C(C(O)=O)C=C2)CC1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H302-H319
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (60%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (60%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H335-H315-H302-H319
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362