2-(4-aminophenoxy)-6-methyloxane-3,4,5-triol

• ChemBase ID: 131172
• Molecular Formular: C12H17NO5
• Molecular Mass: 255.26708
• Monoisotopic Mass: 255.11067265
• SMILES: CC1C(C(C(C(O1)Oc1ccc(cc1)N)O)O)O
• Canonical SMILES: OC1C(OC(C(C1O)O)C)Oc1ccc(cc1)N
• InChI: InChI=1S/C12H17NO5/c1-6-9(14)10(15)11(16)12(17-6)18-8-4-2-7(13)3-5-8/h2-6,9-12,14-16H,13H2,1H3
• InChIKey: CITVZWPAGDTXQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenoxy)-6-methyloxane-3,4,5-triol
• IUPAC Traditional name: 2-(4-aminophenoxy)-6-methyloxane-3,4,5-triol
• Synonyms: 4-Aminophenyl α-L-fucopyranoside; 4-Aminophenyl β-L-fucopyranoside

Database IDs

• CAS Number: 69936-58-9; 42935-25-1
• MDL Number: MFCD00056074
• PubChem SID: 162225450
• PubChem CID: 3702677

CALCULATED PROPERTIES

• Acid pKa: 12.213623
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.45755735
• LogD (pH = 7.4): -0.38147303
• Log P: -0.38040358
• Molar Refractivity: 63.34 cm^3
• Polarizability: 25.09746 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3