4-Aminophenyl β-D-glucuronide sodium

CAT: 0926-MA04485-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-MA04485-01Size:25 mg

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CAS Number

21080-66-0

Synonyms

4-Aminophenyl-β-D-glucuronic acid sodium

MDL Number

MFCD07357250

Smiles

[Na].Nc1ccc (O[C@@H]2O[C@@H] ([C@@H] (O) [C@H] (O) [C@H]2O) C (=O) O) cc1

Molecular Formula

C12H14NO7•Na

Molecular Weight

307.23 g/mol

Controlled

Chemical Information

4-Aminophenyl b-D-glucuronide

CAS Number	21080-66-0
PubChem CID	20598909
IUPAC Name	(2S,3S,4S,5R,6S)-6-(4-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular Formula	C12H15NO7
Molecular Weight	285.25
XLogP	-0.7
Topological Polar Surface Area	142
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Heavy Atom Count	20
Formal Charge	0
Complexity	345

SMILES

C1=CC(=CC=C1N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O

InChI

InChI=1S/C12H15NO7/c13-5-1-3-6(4-2-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,13H2,(H,17,18)/t7-,8-,9+,10-,12+/m0/s1

InChIKey

ZARKEMJKQOXOSQ-GOVZDWNOSA-N

Chemical Structure

2D Structure

CAS: 21080-66-0

CID: 20598909

Formula: C12H15NO7

MW: 285.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	285.25
XLogP3	-0.7
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	3
Exact Mass	285.08485182
Monoisotopic Mass	285.08485182
Topological Polar Surface Area	142 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	345
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
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
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Catalog	Name
TRC-A624010-100MG	4-Aminophenyl beta-D-Glucuronide Sodium Salt
TRC-A624010-1G	4-Aminophenyl b-D-Glucuronide Sodium Salt
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HY-W039893-01	4-Nitrophenyl β-D-glucuronide (sodium)
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