Dabigatran Etexilate Impurity 110

CAT: 1299-RM-D020810-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-D020810-01Size:10 mg

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CAS Number

91192-27-7

Synonyms

(3-cyanophenyl) glycine

Molecular Formula

C9H8N2O2

Molecular Weight

176.18

Target Alternative Name

Dabigatran Etexilate

Product Name Synonym

(3-cyanophenyl) glycine

Chemical Information

2-[(3-cyanophenyl)amino]acetic Acid

CAS Number	91192-27-7
PubChem CID	10725942
IUPAC Name	2-(3-cyanoanilino)acetic acid
Molecular Formula	C9H8N2O2
Molecular Weight	176.17
XLogP	0.3
Topological Polar Surface Area	73.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	13
Formal Charge	0
Complexity	231

SMILES

C1=CC(=CC(=C1)NCC(=O)O)C#N

InChI

InChI=1S/C9H8N2O2/c10-5-7-2-1-3-8(4-7)11-6-9(12)13/h1-4,11H,6H2,(H,12,13)

InChIKey

ZXEFJAWHZVPDKS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 91192-27-7

CID: 10725942

Formula: C9H8N2O2

MW: 176.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	176.17
XLogP3	0.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	176.058577502
Monoisotopic Mass	176.058577502
Topological Polar Surface Area	73.1 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	231
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-D020741-01	Dabigatran Etexilate Impurity 12
RM-D020816-01	Dabigatran Etexilate Impurity 116
RM-D020808-01	Dabigatran Etexilate Impurity 108
RM-D020830-01	Dabigatran Etexilate Impurity 130
RM-D020734-01	Dabigatran Etexilate Impurity 5
RM-D020730-01	Dabigatran Etexilate Impurity 1
RM-D020856-01	Dabigatran Etexilate Impurity 156
RM-D020855-01	Dabigatran Etexilate Impurity 155
RM-D020854-01	Dabigatran Etexilate Impurity 154
RM-D020753-01	Dabigatran Etexilate Impurity 23

Catalog	Name
AR-D01046-01	Dabigatran Etexilate Impurity 7
AR-D06206-01	Dabigatran Etexilate Impurity 9
AR-D01022-01	Dabigatran Etexilate Impurity 1
AR-D01047-01	Dabigatran Etexilate Impurity 8
AR-D01026-01	Dabigatran Etexilate Impurity 5
AR-D01023-01	Dabigatran Etexilate Impurity 2
AR-D01045-01	Dabigatran Etexilate Impurity 6
AR-D01024-01	Dabigatran Etexilate Impurity 3
OR1024660-01	Dabigatran Etexilate Impurity 73 Hydrochloride
CS-O-51184	N-Nitroso Dabigatran Etexilate Impurity 1