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

• ChemBase ID: 131146
• Molecular Formular: C12H24N2O6
• Molecular Mass: 292.32876
• Monoisotopic Mass: 292.1634365
• SMILES: C(CCC(=O)NC1C(C(C(C(O1)CO)O)O)O)CCN
• Canonical SMILES: NCCCCCC(=O)NC1OC(CO)C(C(C1O)O)O
• InChI: InChI=1S/C12H24N2O6/c13-5-3-1-2-4-8(16)14-12-11(19)10(18)9(17)7(6-15)20-12/h7,9-12,15,17-19H,1-6,13H2,(H,14,16)
• InChIKey: FJNVLTLMGXYGGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 38822-56-9
• MDL Number: MFCD00080857
• PubChem SID: 162225424
• PubChem CID: 4215937

CALCULATED PROPERTIES

• Acid pKa: 11.761094
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -5.753828
• LogD (pH = 7.4): -5.3325105
• Log P: -2.8655248
• 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