Fruquintinib Impurity 19

CAT: 1299-RM-F182119-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-F182119-01Size:10 mg

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CAS Number

854660-58-5

Synonyms

4,5-dimethoxy-2-nitrosobenzoic acid

Molecular Formula

C9H9NO5

Molecular Weight

211.17

Target Alternative Name

Fruquintinib

Product Name Synonym

4,5-dimethoxy-2-nitrosobenzoic acid

Chemical Information

Fruquintinib Impurity 19

CAS Number	854660-58-5
PubChem CID	88972094
IUPAC Name	4,5-dimethoxy-2-nitrosobenzoic acid
Molecular Formula	C9H9NO5
Molecular Weight	211.17
XLogP	0.8
Topological Polar Surface Area	85.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Heavy Atom Count	15
Formal Charge	0
Complexity	245

SMILES

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

InChI

InChI=1S/C9H9NO5/c1-14-7-3-5(9(11)12)6(10-13)4-8(7)15-2/h3-4H,1-2H3,(H,11,12)

InChIKey

UBYLNLHHRBQNNB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 854660-58-5

CID: 88972094

Formula: C9H9NO5

MW: 211.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	211.17
XLogP3	0.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	211.04807239
Monoisotopic Mass	211.04807239
Topological Polar Surface Area	85.2 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	245
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