(2S,3R,4E)-2-amino-1-ethoxyhept-4-en-3-ol

• ChemBase ID: 160157
• Molecular Formular: C9H19NO2
• Molecular Mass: 173.25266
• Monoisotopic Mass: 173.14157885
• SMILES: C(/C=C/[C@H]([C@H](COCC)N)O)C
• Canonical SMILES: CCOC[C@@H]([C@@H](/C=C/CC)O)N
• InChI: InChI=1S/C9H19NO2/c1-3-5-6-9(11)8(10)7-12-4-2/h5-6,8-9,11H,3-4,7,10H2,1-2H3/b6-5+/t8-,9+/m0/s1
• InChIKey: RQBSMWAXIMAMRY-VFPASMGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4E)-2-amino-1-ethoxyhept-4-en-3-ol
• IUPAC Traditional name: (2S,3R,4E)-2-amino-1-ethoxyhept-4-en-3-ol
• Synonyms: (2S,3R,4E)-2-Amino-4-hepten-1,3-diol Ethyl Ether

Database IDs

• PubChem SID: 162254292
• PubChem CID: 71313259

CALCULATED PROPERTIES

• Acid pKa: 14.172015
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2581983
• LogD (pH = 7.4): -1.0369198
• Log P: 0.6762592
• Molar Refractivity: 50.7808 cm^3
• Polarizability: 19.901709 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - A609960

An intermediate for immunological adjuvant compounds.