2-(Boc-amino)pyridine-4-carboxaldehyde - CAS 304873-65-2

Catalog:	BB020623
Product Name:	2-(Boc-amino)pyridine-4-carboxaldehyde
CAS:	304873-65-2
Synonyms:	N-(4-formyl-2-pyridinyl)carbamic acid tert-butyl ester; tert-butyl N-(4-formylpyridin-2-yl)carbamate

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Computed Properties

IUPAC Name:	tert-butyl N-(4-formylpyridin-2-yl)carbamate
Description:	2-(Boc-amino)pyridine-4-carboxaldehyde (CAS# 304873-65-2) is a useful research chemical.
Molecular Weight:	222.24
Molecular Formula:	C11H14N2O3
Canonical SMILES:	CC(C)(C)OC(=O)NC1=NC=CC(=C1)C=O
InChI:	InChI=1S/C11H14N2O3/c1-11(2,3)16-10(15)13-9-6-8(7-14)4-5-12-9/h4-7H,1-3H3,(H,12,13,15)
InChI Key:	KLQQTJMQHIOKJL-UHFFFAOYSA-N
Boiling Point:	308.8 °C at 760 mmHg
Density:	1.212 g/cm³
LogP:	2.25470

Publication Number	Title	Priority Date
WO-2021116446-A1	Functionalized heterocyclic compounds as modulators of stimulator of interferon genes (sting)	20191211
EP-3630783-A1	Penicillin-binding protein inhibitors	20170526
US-2020102331-A1	Penicillin-binding protein inhibitors	20170526
WO-2018218154-A1	Penicillin-binding protein inhibitors	20170526
US-2020148642-A1	Aminopyridine compounds and methods for the preparation and use thereof	20170510

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	260
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	222.10044231
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	222.10044231
Rotatable Bond Count:	4
Topological Polar Surface Area:	68.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2