CAS 170011-57-1 tert-Butyl 4-(4-aminophenyl)piperidine-1-carboxylate (HCID 21940085)

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Basic information

CAS: 170011-57-1
Standard SMILES: CC(C)(C)OC(=O)N1CCC(c2ccc(N)cc2)CC1
InChIKey: YRLQFRXDWBFGMK-UHFFFAOYSA-N
Molecular formula: C16H24N2O2
Average molar mass: 276.37 g/mol
Monoisotopic mass: 276.18377801

Names & identifiers

Preferred name: tert-Butyl 4-(4-aminophenyl)piperidine-1-carboxylate
IUPAC: tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylate
English name: 4-p-Aminophenyl-1-Boc-piperidine
Molecular formula: C16H24N2O2
Molecular weight: 276.37

Names & synonyms

170011-57-1tert-butyl 4-(4-aminophenyl)piperidine-1-carboxylateDTXSID50620434RefChem:383499DTXCID40571188674-594-01-boc-4-(4-aminophenyl)piperidine4-P-AMINOPHENYL-1-BOC-PIPERIDINE4-(4-Amino-phenyl)-piperidine-1-carboxylic acid tert-butyl esterMFCD058614051-Boc-4-(4-aminophenyl)-piperidine1-piperidinecarboxylic acid, 4-(4-aminophenyl)-, 1,1-dimethylethyl ester

Show more names

Ceritinib Impurity 214-(1-Boc-4-piperidyl)aniline1-N-Boc-(4-aminophenyl)piperidine4-(1-Boc-piperidin-4-yl)-phenylami4-(1-Boc-piperidin-4-yl)-phenylamine, 98%1-(tert-Butoxycarbonyl)-4-(4-aminophenyl)piperidinetert-butyl 4-(4-aminophenyl)piperidin-1-carboxylate4-(4-Aminophenyl)piperidin-1-carboxylic acid tert-butyl ester

SCHEMBL270733TERT-BUTYL 4-(4-AMINOPHENYL)-1-PIPERIDINECARBOXYLATEAB22475DS-12488EN300-268334t-butyl 4-(4-aminophenyl)-piperidine-1-carboxylate1-boc-4-(4-aminophenyl) piperidine4-(4-Amino-phenyl)-piperidine-1-carboxylic acid tert butyl ester

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 55.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 20
Formal charge: 0
Complexity: 322

Physicochemical properties

Melting point: 119 °C · 119 °C
Boiling point: 412.7 · 412.7±45.0 °C(Predicted)
Density: 1.1 · 1.100±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: powder to crystal
pka: 4.97 · 4.97±0.10(Predicted)
color: White to Yellow to Green
InChI: InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-10-8-13(9-11-18)12-4-6-14(17)7-5-12/h4-7,13H,8-11,17H2,1-3H3
InChIKey: YRLQFRXDWBFGMK-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCC(C2=CC=C(N)C=C2)CC1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
HS Code: 2933599590 · 2933599590

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 46 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 CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2933599590
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Chemistry & industry

Applications

Uses1-Boc-4-(4-aminophenyl)piperidine is a useful synthetic intermediate used in the synthesis of FMS inhibitors that may be useful in treating rheumatoid arthritis and other chronic inflammatory diseases.