Aminocaproic Acid Impurity 1

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CAS Number

22993-71-1

Synonyms

1- (3,4,5,6-tetrahydro-2H-azepin-7-yl) azepan-2-one

Molecular Formula

C12H20N2O

Molecular Weight

208.31

API Name

Aminocaproic acid

Chemical Information

2H-Azepin-2-one, hexahydro-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-

CAS Number	22993-71-1
PubChem CID	591990
IUPAC Name	1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)azepan-2-one
Molecular Formula	C12H20N2O
Molecular Weight	208.30
XLogP	1
Topological Polar Surface Area	32.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	15
Formal Charge	0
Complexity	260

SMILES

C1CCC(=NCC1)N2CCCCCC2=O

InChI

InChI=1S/C12H20N2O/c15-12-8-4-2-6-10-14(12)11-7-3-1-5-9-13-11/h1-10H2

InChIKey

HARNDXDNXFIUHK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 22993-71-1

CID: 591990

Formula: C12H20N2O

MW: 208.30

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	208.30
XLogP3	1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	208.157563266
Monoisotopic Mass	208.157563266
Topological Polar Surface Area	32.7 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	260
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-A01924-01	Aminocaproic Acid Dimer Impurity
AR-A06235-01	Aminocaproic Acid Impurity 11
AR-A06237-01	Aminocaproic Acid Impurity 3
AR-A01925-01	Aminocaproic Acid Trimer Impurity
AR-A06240-01	Aminocaproic Acid Impurity 6
AR-A06239-01	Aminocaproic Acid Impurity 5
AR-A06238-01	Aminocaproic Acid Impurity 4
AR-A06236-01	Aminocaproic Acid Impurity 2
AR-A06231-01	Aminocaproic Acid Impurity 10
AR-A06230-01	Aminocaproic Acid Impurity 9

Catalog	Name
RM-A130301-01	Aminocaproic Acid Impurity A
RM-A130309-01	Aminocaproic Acid Impurity 9
RM-A130305-01	Aminocaproic Acid Impurity E
RM-A130315-01	Aminocaproic Acid Impurity 15
RM-A130311-01	Aminocaproic Acid Impurity 11
RM-A130307-01	Aminocaproic Acid Impurity G
RM-A130313-01	Aminocaproic Acid Impurity 13
RM-A130302-01	Aminocaproic Acid Impurity B
RM-A130304-01	Aminocaproic Acid Impurity D
RM-A130310-01	Aminocaproic Acid Impurity 10