(2S,3R)-3-aminononan-2-ol

• ChemBase ID: 160355
• Molecular Formular: C9H21NO
• Molecular Mass: 159.26914
• Monoisotopic Mass: 159.1623143
• SMILES: CCCCCC[C@H]([C@H](C)O)N
• Canonical SMILES: CCCCCC[C@H]([C@@H](O)C)N
• InChI: InChI=1S/C9H21NO/c1-3-4-5-6-7-9(10)8(2)11/h8-9,11H,3-7,10H2,1-2H3/t8-,9+/m0/s1
• InChIKey: SKURPTBUALFOED-DTWKUNHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-aminononan-2-ol
• IUPAC Traditional name: (2S,3R)-3-aminononan-2-ol
• Synonyms: (2R,3S)-rel-3-Amino-2-nonanol; rac erythro-3-Aminononan-2-ol

Database IDs

• CAS Number: 51714-10-4
• PubChem SID: 162254490
• PubChem CID: 13309847

CALCULATED PROPERTIES

• Acid pKa: 14.928176
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1961123
• LogD (pH = 7.4): -0.56458163
• Log P: 1.8183862
• Molar Refractivity: 47.9767 cm^3
• Polarizability: 19.46025 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloromethane; Dichloromethane
• Apperance: Yellow Oil

REFERENCES

• Ueda, S., et al.: Bioorg. Med. Chem., 12, 4101 (2004)