Pivmecillinam Impurity 12

CAT: 1299-RM-P092312-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-P092312-01Size:10 mg

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CAS Number

25114-81-2

Synonyms

Azepane-1-carbaldehyde

Molecular Formula

C7H13NO

Molecular Weight

127.19

Target Alternative Name

Pivmecillinam

Chemical Information

Hexahydro-1H-azepine-1-carbaldehyde

CAS Number	25114-81-2
PubChem CID	91280
IUPAC Name	azepane-1-carbaldehyde
Molecular Formula	C7H13NO
Molecular Weight	127.18
XLogP	0.4
Topological Polar Surface Area	20.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Heavy Atom Count	9
Formal Charge	0
Complexity	84

SMILES

C1CCCN(CC1)C=O

InChI

InChI=1S/C7H13NO/c9-7-8-5-3-1-2-4-6-8/h7H,1-6H2

InChIKey

AIPVTTKYSPOWFO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 25114-81-2

CID: 91280

Formula: C7H13NO

MW: 127.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	127.18
XLogP3	0.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	127.099714038
Monoisotopic Mass	127.099714038
Topological Polar Surface Area	20.3 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	84.9
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-P31981-01	Pivmecillinam EP Impurity A
AR-P31978-01	Pivmecillinam EP Impurity B
AR-P31979-01	Pivmecillinam Impurity 1 HCl
AR-M01149-01	Pivmecillinam EP Impurity C
AR-P31980-01	Pivmecillinam EP Impurity C HCl ((2R,4S) -Isomer)
MBS5779587	Pivmecillinam
T7560-01	Pivmecillinam hydrochloride
CS-O-53018	Pivmecillinam-d9