CAS 20818-25-1 4-Aminophenyl glucoside (HCID 88702)

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Basic information

CAS: 20818-25-1
Standard SMILES: Nc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: MIAKOEWBCMPCQR-RMPHRYRLSA-N
Molecular formula: C12H17NO6
Average molar mass: 271.27 g/mol
Monoisotopic mass: 271.10558726

Overview

RN given refers to (beta-D)-isomer; RN for cpd without isomeric designation not available 4/88

Names & identifiers

Preferred name: 4-Aminophenyl glucoside
IUPAC: (2S,3R,4S,5S,6R)-2-(4-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
English name: p-Aminophenyl beta-D-glucopyranoside
Molecular formula: C12H17NO6
Molecular weight: 271.27

Names & synonyms

20818-25-1p-Aminophenyl-beta-D-glucoside4-Aminophenyl-beta-D-glucopyranoside6R09NV3HOWPapb-DG4-Aminophenyl glucosidebeta-D-Glucopyranoside, 4-aminophenylRefChem:518267(2S,3R,4S,5S,6R)-2-(4-Aminophenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol4-Aminophenyl |A-D-glucopyranoside4-Aminophenyl beta-D-glucopyranoside4-Aminophenyl b-D-glucopyranoside

Show more names

4-aminophenyl β-d-glucopyranosidePAPH-BETA-D-GLC4-Aminophenyβ-D-glucopyranoside4-Aminophenylb-D-glucopyranosideP-aminophenyl-B-D-glucopyranosideP-aminophenyl-β-D-glucopyranoside4-Aminophenyl-β-D-glucopyranoside

P-AMINOPHENYL BETA-D-GLUCOPYRANOSIDEMFCD00067365(2S,3R,4S,5S,6R)-2-(4-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triolDTXSID609430654-Aminophenyl-I(2)-D-glucopyranoside.beta.-D-glucopyranoside, 4-aminophenylS12117(2S,3R,4S,5S,6R)-2-(4-aminophenoxy)-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

Properties

Computed structural properties

XLogP: -1
Topological polar surface area: 125 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 7
Rotatable bonds: 3
Heavy atoms: 19
Formal charge: 0
Complexity: 283

Experimental & physicochemical properties

LogP-2.67

Physicochemical properties

Melting point: 157 · 157-160℃
Boiling point: 556 ℃ · 556℃
Density: 1.517 · 1.517
Flash point: 290 ℃ · 290℃
storage temp.: 20 °C · −20°C
form: Solid
pka: 12.93 · 12.93±0.70(Predicted)
color: Off-white to gray
InChI: InChI=1/C12H17NO6/c13-6-1-3-7(4-2-6)18-12-11(17)10(16)9(15)8(5-14)19-12/h1-4,8-12,14-17H,5,13H2/t8-,9-,10+,11-,12-/s3
InChIKey: MIAKOEWBCMPCQR-RGPAMQPRNA-N
SMILES: [C@H]1(OC2=CC=C(N)C=C2)[C@H](O)[C@H]([C@H](O)[C@@H](CO)O1)O |&1:0,9,11,12,14,r|
FDA UNII: 6 R09NV3HOW · 6R09NV3HOW
Symbol(GHS): 7 · GHS07

Safety & regulation

GHS classification

GHS ClassificationNot Classified

Hazard information

Hazard Classes and CategoriesNot Classified

Safety data

wgk: 3
hs_code: 29400090
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280-P305+P351+P338

Chemistry & industry

Applications

Uses4-Aminophenyl β-D-glucopyranoside is a biochemical reagent that can be used as a biological material or organic compound for life science related research.

Upstream & downstream products

Downstream products

BETA-GLUCOSYL YARIV REAGENT

Suppliers58 total

Zhengzhou Anhuida Chemical Co., Ltd+86-15903659408 · [email protected]

临沂锎源化学科技有限公司13188735557 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

Related reactions

2 records

New reaction record

HRID 460421As productuspto-grants-2007_03

HRID 460422As reactantuspto-grants-2007_03

Compound notes

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