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

• ChemBase ID: 160156
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: C(/C=C/[C@H]([C@H](CO)N)O)C
• Canonical SMILES: CC/C=C/[C@H]([C@H](CO)N)O
• InChI: InChI=1S/C7H15NO2/c1-2-3-4-7(10)6(8)5-9/h3-4,6-7,9-10H,2,5,8H2,1H3/b4-3+/t6-,7+/m0/s1
• InChIKey: WUIYKBICWJLDFV-HKFDCFJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4E)-2-aminohept-4-ene-1,3-diol
• IUPAC Traditional name: (2S,3R,4E)-2-aminohept-4-ene-1,3-diol
• Synonyms: (2S,3R,4E)-2-Amino-4-hepten-1,3-diol

Database IDs

• PubChem SID: 162254291
• PubChem CID: 58196099

CALCULATED PROPERTIES

• Acid pKa: 14.116235
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.2780788
• LogD (pH = 7.4): -2.137757
• Log P: -0.32367527
• Molar Refractivity: 41.281 cm^3
• Polarizability: 16.147842 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Semi-Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A609950

An intermediate for immunological adjuvant compounds.