2-aminooctadecane-1,3-diol

• ChemBase ID: 102433
• Molecular Formular: C18H39NO2
• Molecular Mass: 301.50776
• Monoisotopic Mass: 301.29807949
• SMILES: CCCCCCCCCCCCCCCC(O)C(N)CO
• Canonical SMILES: CCCCCCCCCCCCCCCC(C(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
• InChIKey: OTKJDMGTUTTYMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminooctadecane-1,3-diol
• IUPAC Traditional name: 2-aminooctadecane-1,3-diol
• Synonyms: 1,3-Dihydroxy-2-aminooctadecane; DL-1,3-Dihydroxy-2-aminooctadecane; DL-Dihydrosphingosine; Sphinganine; DL-erythro-1,3-Dihydroxy-2-aminooctadecane; DL-erythro-2-Amino-1,3-octadecanediol; DL-erythro-DIHYDROSPHINGOSINE; DL-threo-1,3-Dihydroxy-2-aminooctadecane; DL-threo-DIHYDROSPHINGOSINE

Database IDs

• CAS Number: 13552-09-5; 73938-69-9; 3102-56-5
• EC Number: 236-933-7
• MDL Number: MFCD00051176
• PubChem SID: 24894048; 162088486
• PubChem CID: 3126

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

• Storage Condition: 0°C; -20°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98%; 98%
• Biological Source: synthetic

DETAILS

MP Biomedicals - 02150908

Crystalline

MP Biomedicals - 02101654

Purity: 98%
Crystalline product, synthetically prepared.

Sigma Aldrich - D6783

Biochem/physiol Actions
Biosynthetic precursor of sphingosine.
Other Notes
Mixture of erythro and threo isomers. Content given on label.