CAS 126872-02-4 | 2H-Azepin-2-one, 5-(1,1-dimethylethyl)hexahydro-, (5R)- | CAS Number 126872-02-4

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126872-02-4 | 2H-Azepin-2-one, 5-(1,1-dimethylethyl)hexahydro-, (5R)-

CAS No: 126872-02-4 Catalog No: AG000TEU MDL No:

Product Description

Catalog Number:

AG000TEU

Chemical Name:

2H-Azepin-2-one, 5-(1,1-dimethylethyl)hexahydro-, (5R)-

CAS Number:

126872-02-4

Molecular Formula:

C10H19NO

Molecular Weight:

169.2640

IUPAC Name:

5-tert-butylazepan-2-one

InChI:

InChI=1S/C10H19NO/c1-10(2,3)8-4-5-9(12)11-7-6-8/h8H,4-7H2,1-3H3,(H,11,12)

InChI Key:

UUFLMKKCFXJHER-UHFFFAOYSA-N

SMILES:

O=C1NCC[C@@H](CC1)C(C)(C)C

EC Number:

251-188-8

NSC Number:

128545

Properties

Complexity:

169

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

169.147g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

169.268g/mol

Monoisotopic Mass:

169.147g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

29.1A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.9

Literature

Title	Journal
Synthesis of enantiomerically enriched (R)-5-tert-butylazepan-2-one using a hydroxyalkyl azide mediated ring-expansion reaction.	Nature protocols 20080101
Microsphere-based protease assays and screening application for lethal factor and factor Xa.	Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501