Fruquintinib Impurity 4

CAT: 1299-RM-F182104-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-F182104-01Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

79025-28-8

Synonyms

3,4-dimethoxy-2-nitrobenzoic acid

Molecular Formula

C9H9NO6

Molecular Weight

227.17

Target Alternative Name

Fruquintinib

Product Name Synonym

3,4-dimethoxy-2-nitrobenzoic acid

Chemical Information

3,4-Dimethoxy-2-nitrobenzoic acid

CAS Number	79025-28-8
PubChem CID	1252269
IUPAC Name	3,4-dimethoxy-2-nitrobenzoic acid
Molecular Formula	C9H9NO6
Molecular Weight	227.17
XLogP	1.2
Topological Polar Surface Area	102
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Heavy Atom Count	16
Formal Charge	0
Complexity	276

SMILES

COC1=C(C(=C(C=C1)C(=O)O)[N+](=O)[O-])OC

InChI

InChI=1S/C9H9NO6/c1-15-6-4-3-5(9(11)12)7(10(13)14)8(6)16-2/h3-4H,1-2H3,(H,11,12)

InChIKey

QZYYEGRMWJAHBY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 79025-28-8

CID: 1252269

Formula: C9H9NO6

MW: 227.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	227.17
XLogP3	1.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	227.04298701
Monoisotopic Mass	227.04298701
Topological Polar Surface Area	102 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	276
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