6-(octylamino)hexane-1,2,3,4,5-pentol

• ChemBase ID: 301605
• Molecular Formular: C14H31NO5
• Molecular Mass: 293.39964
• Monoisotopic Mass: 293.2202231
• SMILES: CCCCCCCCNCC(C(C(C(CO)O)O)O)O
• Canonical SMILES: CCCCCCCCNCC(C(C(C(CO)O)O)O)O
• InChI: InChI=1S/C14H31NO5/c1-2-3-4-5-6-7-8-15-9-11(17)13(19)14(20)12(18)10-16/h11-20H,2-10H2,1H3
• InChIKey: ZRRNJJURLBXWLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(octylamino)hexane-1,2,3,4,5-pentol
• IUPAC Traditional name: 6-(octylamino)hexane-1,2,3,4,5-pentol
• Synonyms: 1-Deoxy-1-octylamino-D-glucitol; N-n-Octyl-D-glucamine

Database IDs

• CAS Number: 23323-37-7
• EC Number: 245-582-9
• MDL Number: MFCD00134352

CALCULATED PROPERTIES

• Acid pKa: 12.649907
• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): -3.4550745
• LogD (pH = 7.4): -2.2676234
• Log P: -0.30214658
• Molar Refractivity: 77.1133 cm^3
• Polarizability: 31.178673 Å^3
• Polar Surface Area: 113.18 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 121-124°C
• Optical Rotation: -15 (c=1 in methanol)

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%