1-boc-4-formyl-azepane

CAT: 0926-QSB60854-01Size: 0.5 gDry Ice: NoHazardous: No

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CAT#:0926-QSB60854-01Size:0.5 g

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CAS Number

1065608-54-9

MDL Number

MFCD18088900

Smiles

CC (C) (C) OC (=O) N1CCCC (CC1) C=O

Molecular Formula

C12H21NO3

Molecular Weight

227.3 g/mol

Controlled

Chemical Information

1-Boc-4-formyl-azepane

CAS Number	1065608-54-9
PubChem CID	58870236
IUPAC Name	tert-butyl 4-formylazepane-1-carboxylate
Molecular Formula	C12H21NO3
Molecular Weight	227.30
XLogP	1.4
Topological Polar Surface Area	46.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	16
Formal Charge	0
Complexity	257

SMILES

CC(C)(C)OC(=O)N1CCCC(CC1)C=O

InChI

InChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13-7-4-5-10(9-14)6-8-13/h9-10H,4-8H2,1-3H3

InChIKey

PJGLIJYHRJWIKF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1065608-54-9

CID: 58870236

Formula: C12H21NO3

MW: 227.30

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	227.30
XLogP3	1.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	227.15214353
Monoisotopic Mass	227.15214353
Topological Polar Surface Area	46.6 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	257
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
ZWB02039	(4R) -1-Boc-4-hydroxy-azepane
ZWB02038	(4S) -1-Boc-4-hydroxy-azepane
JAC06507-01	Methyl 1-Boc-azepane-4-carboxylate
FB12557-01	1-Boc-4-formyl piperidine
PHA44292-01	1-Boc-4-Formyl-4-methylpiperidine
DUA84110-01	1-Boc-3-hydroxy-azepane
NAA66323	1- (4-Nitrophenyl) azepane
IMB73350-01	4- (Pyrrolidin-1-yl) azepane
WKB05508-01	1- (Piperidin-4-ylmethyl) azepane
RVB37986-01	4- (Methoxymethyl) azepane

Catalog	Name
OR1020975	1-Boc-azepane-4-methylamine
sc-264733	1-Boc-azepane-4-carboxylic acid
261995-01	1-Boc-4-formyl piperidine
OR1020971	1-Boc-4-formyl-4-methylpiperidine
abx186139	1-Boc-4-Hydroxy-4-Formyl-Piperidine
sc-260671	3-Amino-1-N-Boc-azepane
OR1005732	1- (4-Nitrophenyl) azepane
MBS9022834-01	(R)-1-Boc-azepane-2-carboxylic acid
CSB-DT2349	(S) -1-Boc-azepane-2- carboxylic acid
MBS9022841-01	(S)-1-Boc-azepane-2-carboxylic acid