Salcaprozate Sodium Impurity 21

CAT: 1299-RM-S261721-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-S261721-01Size:10 mg

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CAS Number

1100921-03-6

Synonyms

Diethyl 2- (6- (2,4-dioxo-2H-benzo[e][1,3]oxazin-3 (4H) -yl) hexyl) malonate

Molecular Formula

C21H27NO7

Molecular Weight

405.45

Target Alternative Name

Salcaprozate Sodium

Product Name Synonym

Diethyl 2- (6- (2,4-dioxo-2H-benzo[e][1,3]oxazin-3 (4H) -yl) hexyl) malonate

Chemical Information

Salcaprozate Impurity 2

CAS Number	1100921-03-6
PubChem CID	176486957
IUPAC Name	diethyl 2-[6-(2,4-dioxo-1,3-benzoxazin-3-yl)hexyl]propanedioate
Molecular Formula	C21H27NO7
Molecular Weight	405.4
XLogP	4
Topological Polar Surface Area	99.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	13
Heavy Atom Count	29
Formal Charge	0
Complexity	574

SMILES

CCOC(=O)C(CCCCCCN1C(=O)C2=CC=CC=C2OC1=O)C(=O)OCC

InChI

InChI=1S/C21H27NO7/c1-3-27-19(24)16(20(25)28-4-2)12-7-5-6-10-14-22-18(23)15-11-8-9-13-17(15)29-21(22)26/h8-9,11,13,16H,3-7,10,12,14H2,1-2H3

InChIKey

NDBOBFAKRPJAIT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1100921-03-6

CID: 176486957

Formula: C21H27NO7

MW: 405.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	405.4
XLogP3	4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	13
Exact Mass	405.17875220
Monoisotopic Mass	405.17875220
Topological Polar Surface Area	99.2 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	574
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
RM-S261713-01	Salcaprozate Sodium Impurity 13
RG-A261709-01	Salcaprozate sodium Impurity 17
RM-S261730-01	Salcaprozate Sodium Impurity 30
RM-S261729-01	Salcaprozate Sodium Impurity 29
RM-S261727-01	Salcaprozate Sodium Impurity 27
RM-S261718-01	Salcaprozate Sodium Impurity 18
RM-S261709-01	Salcaprozate Sodium Impurity 9
RM-S261710-01	Salcaprozate Sodium Impurity 10
RM-S261712-01	Salcaprozate Sodium Impurity 12
RG-A262795-01	Salcaprozate Sodium Impurity 16

Catalog	Name
TRC-S085600-50MG	Salcaprozate Sodium
HY-114299-01	Salcaprozate (sodium)
HY-114299R-01	Salcaprozate (sodium) (Standard)
HY-114299S-01	Salcaprozate-d4 (sodium)
CS-SN-00078	Salcaprozate-d4 Sodium
AR-S09857-01	Salcaprozate Impurity 3
AR-S09867-01	Salcaprozate Impurity 12
AR-S09856-01	Salcaprozate Impurity 2
AR-S09865-01	Salcaprozate Impurity 10
AR-S09862-01	Salcaprozate Impurity 8