Metoclopramide Impurity 85

CAT: 1299-RM-M200385-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-M200385-01Size:10 mg

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CAS Number

22802-67-1

Synonyms

Methyl 5-amino-2-methoxybenzoate

Molecular Formula

C9H11NO3

Molecular Weight

181.19

Target Alternative Name

Metoclopramide

Chemical Information

Methyl 5-amino-o-anisate

CAS Number	22802-67-1
PubChem CID	89843
IUPAC Name	methyl 5-amino-2-methoxybenzoate
Molecular Formula	C9H11NO3
Molecular Weight	181.19
XLogP	1.4
Topological Polar Surface Area	61.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	13
Formal Charge	0
Complexity	184

SMILES

COC1=C(C=C(C=C1)N)C(=O)OC

InChI

InChI=1S/C9H11NO3/c1-12-8-4-3-6(10)5-7(8)9(11)13-2/h3-5H,10H2,1-2H3

InChIKey

PSCXCIPPRCFAAO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 22802-67-1

CID: 89843

Formula: C9H11NO3

MW: 181.19

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	181.19
XLogP3	1.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	181.07389321
Monoisotopic Mass	181.07389321
Topological Polar Surface Area	61.6 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	184
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