(2R,3R)-2-aminooctadecane-1,3-diol

• ChemBase ID: 155229
• Molecular Formular: C18H39NO2
• Molecular Mass: 301.50776
• Monoisotopic Mass: 301.29807949
• SMILES: CCCCCCCCCCCCCCC[C@H]([C@@H](CO)N)O
• Canonical SMILES: CCCCCCCCCCCCCCC[C@H]([C@@H](CO)N)O
• InChI: InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18-/m1/s1
• InChIKey: OTKJDMGTUTTYMP-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2-aminooctadecane-1,3-diol
• IUPAC Traditional name: (2R,3R)-2-aminooctadecane-1,3-diol
• Synonyms: D-threo-Dihydrosphingosine

Database IDs

• CAS Number: 6036-86-8
• MDL Number: MFCD00679022
• PubChem SID: 162249367; 24893884
• PubChem CID: 5746414

CALCULATED PROPERTIES

• Acid pKa: 14.419876
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8097895
• LogD (pH = 7.4): 2.9092555
• Log P: 4.7725945
• Molar Refractivity: 90.9294 cm^3
• Polarizability: 36.661594 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C18H39NO2