chempirical

(4-Chloro-pyridin-2-yl)-carbamic acid tert-butyl ester

C10H13ClN2O2CAS 130721-78-7228.68 g/mol

Open in Covalent MOL file
OOHNNCl
Aryl halideCarbamate

Properties

Molecular formula
C10H13ClN2O2
Molar mass
228.68 g/mol
Exact mass
228.0666 Da
logP
3.08Crippen estimate
Polar surface area
51.2 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
130721-78-7
SMILES
CC(C)(C)OC(=O)NC1=NC=CC(=C1)Cl
InChIKey
ATOQLEMIFREXLS-UHFFFAOYSA-N
InChI
InChI=1S/C10H13ClN2O2/c1-10(2,3)15-9(14)13-8-6-7(11)4-5-12-8/h4-6H,1-3H3,(H,12,13,14)

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Names and synonyms

1 names
  • tert-Butyl N-(4-chloropyridin-2-yl)carbamate

Work with (4-Chloro-pyridin-2-yl)-carbamic acid tert-butyl ester

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

tert-Butyl N-(4-bromopyridin-2-yl)carbamate207799-10-867 % similar 2-(Boc-amino)pyridine38427-94-062 % similar 4-(Boc-amino)-2-bromopyridine433711-95-653 % similar 4-(Boc-amino)pyridine98400-69-251 % similar 2-(Boc-amino)-5-bromopyridine159451-66-851 % similar tert-Butyl (4-chloro-3-formylpyridin-2-yl)carbamate868736-42-951 % similar tert-Butyl (2-chloro-3-formylpyridin-4-yl)carbamate893423-62-651 % similar tert-Butyl (5-formylpyridin-2-yl)carbamate199296-40-749 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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