6-amino-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexanamide

• ChemBase ID: 131547
• Molecular Formular: C12H24N2O6
• Molecular Mass: 292.32876
• Monoisotopic Mass: 292.1634365
• SMILES: C(CCC(=O)NC1C(C(C(OC1O)CO)O)O)CCN
• Canonical SMILES: NCCCCCC(=O)NC1C(O)OC(C(C1O)O)CO
• InChI: InChI=1S/C12H24N2O6/c13-5-3-1-2-4-8(16)14-9-11(18)10(17)7(6-15)20-12(9)19/h7,9-12,15,17-19H,1-6,13H2,(H,14,16)
• InChIKey: GVOQBSHXFHXTAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexanamide
• IUPAC Traditional name: 6-amino-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexanamide
• Synonyms: N-(ε-Aminocaproyl)-β-D-glucopyranosylamine

Database IDs

• CAS Number: 63256-96-2
• MDL Number: MFCD00070188
• PubChem SID: 162225825
• PubChem CID: 4105430

CALCULATED PROPERTIES

• Acid pKa: 11.664951
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -5.7538676
• LogD (pH = 7.4): -5.333677
• Log P: -2.8825514
• Molar Refractivity: 69.0408 cm^3
• Polarizability: 28.172731 Å^3
• Polar Surface Area: 145.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3