CAS 98400-69-2 4-(Boc-amino)pyridine (HCID 9990210)

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Basic information

CAS: 98400-69-2
Standard SMILES: CC(C)(C)OC(=O)Nc1ccncc1
InChIKey: DRZYCRFOGWMEES-UHFFFAOYSA-N
Molecular formula: C10H14N2O2
Average molar mass: 194.23 g/mol
Monoisotopic mass: 194.10552769

Names & identifiers

Preferred name: 4-(Boc-amino)pyridine
IUPAC: tert-butyl N-pyridin-4-ylcarbamate
English name: 4-(Boc-amino)pyridine
Molecular formula: C10H14N2O2
Molecular weight: 194.23

Names & synonyms

4-(Boc-amino)pyridine98400-69-2DTXSID20433755RefChem:288589DTXCID90384583628-172-84-(tert-butoxycarbonylamino)pyridinetert-butyl pyridin-4-ylcarbamatetert-butyl N-(pyridin-4-yl)carbamateTert-butyl N-pyridin-4-ylcarbamateMFCD02179232CARBAMIC ACID, 4-PYRIDINYL-, 1,1-DIMETHYLETHYL ESTER

Show more names

N-BOC-4-AMINO-PYRIDINEBOC-N-4-AMINO-PYRIDINELinagliptin Impurity 764-(Boc-amino)pyridine ,97%tert-Butyl 4-pyridylcarbamateN-(4-pyridyl) t-butyl carbamatetert-Butyl N-(4-Pyridyl)carbamateTERT-BUTYL (PYRIDIN-4-YL)CARBAMATE

4-(N-t-butoxycarbonylamino)pyridine4-(N-t-butoxycarbonylamino)-pyridine4-[(tert-Butoxycarbonyl)amino]pyridineAC-27075TS-02762pyridin-4-ylcarbamic acid tert-butyl esterPYRIDIN-4-YL-CARBAMIC ACID TERT-BUTYL ESTERZ1255379575

Database identifiers

CAS: 98400-69-2
PubChem CID: 9990210
DTXSID: DTXSID20433755
EC Number: 628-172-8
Nikkaji: J1.604.031B

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 51.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 193

Physicochemical properties

Melting point: 145 · 145-149 °C
Boiling point: 252.7 · 252.7±13.0 °C(Predicted)
Density: 1.131 · 1.131±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: powder to crystal
pka: 12 · 12+-.0.70(Predicted)
color: White to Almost white
InChI: InChI=1S/C10H14N2O2/c1-10(2,3)14-9(13)12-8-4-6-11-7-5-8/h4-7H,1-3H3,(H,11,12,13)
InChIKey: DRZYCRFOGWMEES-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)NC1C=CN=CC=1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H302-H317-H335
Precautionary statements: 280 · P280-P264-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280g-P305+P351+P338
Hazard Codes: Xn

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (84.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+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 CategoriesAcute Tox. 4 (84.8%)

Safety data

wgk: 3
hs_code: 29333990
risk_code: 22-43
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 36/37
Hazard statements: H315-H319-H302-H317-H335
Precautionary statements: P280-P264-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280g-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses4-(Boc-amino)pyridine is a protected derivative of the amino acid Pyridine, a heterocyclic compound that is commonly found in biological specimens (such as human red blood cells), and is used as a starting reagent and intermediate in the chemical and pharmaceutical industries.