tert-Butyl 4-[(2-aminopyridin-3-yl)amino]piperidine-1-carboxylate

HCID 22293217CAS 781649-86-3

Substructure search Find similar structures

Basic information

Standard SMILES: CC(C)(C)OC(=O)N1CCC(Nc2cccnc2N)CC1
InChIKey: NRYFFLQIEZSPBO-UHFFFAOYSA-N
Molecular formula: C15H24N4O2
Average molar mass: 292.38 g/mol
Monoisotopic mass: 292.18992601

Names & identifiers

Preferred name: tert-Butyl 4-[(2-aminopyridin-3-yl)amino]piperidine-1-carboxylate
IUPAC: tert-butyl 4-[(2-amino-3-pyridinyl)amino]piperidine-1-carboxylate
English name: 1-Piperidinecarboxylic acid, 4-[(2-aMino-3-pyridinyl)aMino]-, 1,1-diMethylethyl ester
Molecular formula: C15H24N4O2
Molecular weight: 292.38

Names & synonyms

781649-86-3tert-Butyl 4-((2-aminopyridin-3-yl)amino)piperidine-1-carboxylatetert-butyl 4-[(2-aminopyridin-3-yl)amino]piperidine-1-carboxylateDTXSID00624482RefChem:893908DTXCID70575235616-592-4MFCD131847801-Piperidinecarboxylic acid, 4-[(2-aMino-3-pyridinyl)aMino]-, 1,1-diMethylethyl estertert-butyl 4-(2-aminopyridin-3-ylamino)piperidine-1-carboxylate2-Amino-3-[(1-t-butoxycarbonylpiperidin-4-yl)amino)pyridine2-amino-3-[(1-t-butoxycarbonylpiperidin-4-yl)amino]pyridine

Show more names

Rimegepant Impurity 112-Pyridinecarboxamide, N-(1,3-diphenyl-1H-pyrazol-5-yl)-2-Amino-3-[[1-(tert-butoxycarbonyl)piperidin-4-yl]amino]pyridine1-(1-((((5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)oxy)carbonyl)piperidin-4-yl)-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine 1-oxide

2-Amino-3-[(1-tert-butoxycarbonylpiperidin-4-yl)amino)pyridine2-amino-3-[(1-tert-butoxycarbonylpiperidin-4-yl)amino]pyridineRimegepant Impurity 35743JAQ2WE9SCHEMBL1198309SCHEMBL30006703NRYFFLQIEZSPBO-UHFFFAOYSA-NALBB-034365

Database identifiers

CAS: 781649-86-3
PubChem CID: 22293217
DTXSID: DTXSID00624482
UNII: 743JAQ2WE9
EC Number: 616-592-4

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 80.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 21
Formal charge: 0
Complexity: 348

Physicochemical properties

Boiling point: 454.2 · 454.2±45.0 °C(Predicted)
Density: 1.192 · 1.192±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 6.69 · 6.69±0.36(Predicted)
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 312 · H312-H302-H332
Precautionary statements: 261 · P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501
HS Code: 2933399990 · 2933399990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, 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

hs_code: 2933399990
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H312-H302-H332
Precautionary statements: P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501