2-Aminophenyl β-D-glucuronide

CAT: 0926-MA15320-02Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-MA15320-02Size:100 mg

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CAS Number

15959-03-2

MDL Number

MFCD00056085

Smiles

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

Molecular Formula

C12H15NO7

Molecular Weight

285.25 g/mol

Controlled

Chemical Information

2-Aminophenol glucuronide

RN given refers to (beta-D)-isomer

CAS Number	15959-03-2
PubChem CID	85208
IUPAC Name	(2S,3S,4S,5R,6S)-6-(2-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	353

SMILES

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

InChI

InChI=1S/C12H15NO7/c13-5-3-1-2-4-6(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

ZVFVTBSWJWONEI-GOVZDWNOSA-N

Chemical Structure

2D Structure

CAS: 15959-03-2

CID: 85208

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	353
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

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Catalog	Name
TSW-00444-01	2-Aminophenyl β-D-glucuronide
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002475	4-Aminophenyl α-D-Glucuronide
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292327-01	2-Aminophenyl b-D-glucuronide HCl
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TRC-A624010-100MG	4-Aminophenyl beta-D-Glucuronide Sodium Salt