(2S,3R,4E)-2-aminooctadec-4-ene-1,3-diol hydrochloride

• ChemBase ID: 298153
• Molecular Formular: C18H38ClNO2
• Molecular Mass: 335.95282
• Monoisotopic Mass: 335.25910714
• SMILES: Cl.N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O
• Canonical SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O.Cl
• InChI: InChI=1S/C18H37NO2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20;/h14-15,17-18,20-21H,2-13,16,19H2,1H3;1H/b15-14+;/t17-,18+;/m0./s1
• InChIKey: YDIHJJLAPMAISR-ZNWYJMOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4E)-2-aminooctadec-4-ene-1,3-diol hydrochloride
• IUPAC Traditional name: sphingosine hydrochloride
• Synonyms: trans-D-erythro-2-Amino-4-octadecene-1,3-diol hydrochloride; D-erythro-Sphingosine hydrochloride; D-赤式-鞘氨醇盐酸盐

Database IDs

• CAS Number: 2673-72-5
• MDL Number: MFCD08436977
• PubChem SID: 180683684
• PubChem CID: 17998971

CALCULATED PROPERTIES

• Acid pKa: 14.11614
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6121767
• LogD (pH = 7.4): 2.7524984
• Log P: 4.56658
• Molar Refractivity: 91.892 cm^3
• Polarizability: 36.424446 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%