(2S,3S,4S,5R,6S)-6-(2-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid hydrochloride

• ChemBase ID: 81346
• Molecular Formular: C12H16ClNO7
• Molecular Mass: 321.71094
• Monoisotopic Mass: 321.06152954
• SMILES: Cl.Nc1ccccc1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1O[C@@H](Oc2ccccc2N)[C@@H]([C@H]([C@@H]1O)O)O.Cl
• InChI: InChI=1S/C12H15NO7.ClH/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);1H/t7-,8-,9+,10-,12+;/m0./s1
• InChIKey: URGDEQRHHDUHCP-BLKPXHQLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4S,5R,6S)-6-(2-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid hydrochloride
• IUPAC Traditional name: (2S,3S,4S,5R,6S)-6-(2-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid hydrochloride
• Synonyms: 2-Aminophenyl β-D-Glucopyranosiduronic Acid Hydrochloride; 2-Aminophenyl β-D-Glucuronide HydrochlorideDISCONTINUED. See A623995; 2-Aminophenyl b-D-glucuronide, hydrochloride; 2-Aminophenyl-beta-D-glucoronide hydrochloride

Database IDs

• CAS Number: 210049-17-5
• MDL Number: MFCD06796349; MFCD00269899
• PubChem SID: 162068465
• PubChem CID: 71299447

CALCULATED PROPERTIES

• Acid pKa: 2.8496459
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -3.0407424
• LogD (pH = 7.4): -4.4481525
• Log P: -2.2139235
• Molar Refractivity: 64.7511 cm^3
• Polarizability: 25.766926 Å^3
• Polar Surface Area: 142.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Off-White to Tan Crystalline Solid
• Melting Point: 230-235°C