2-(4-aminobutyl)propane-1,3-diol

• ChemBase ID: 160177
• Molecular Formular: C7H17NO2
• Molecular Mass: 147.21538
• Monoisotopic Mass: 147.12592879
• SMILES: OCC(CCCCN)CO
• Canonical SMILES: NCCCCC(CO)CO
• InChI: InChI=1S/C7H17NO2/c8-4-2-1-3-7(5-9)6-10/h7,9-10H,1-6,8H2
• InChIKey: KUZCSLNRDJKKMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminobutyl)propane-1,3-diol
• IUPAC Traditional name: 2-(4-aminobutyl)propane-1,3-diol
• Synonyms: 2-(4-Aminobutyl)-1,3-propanediol; 6-Amino-2-hydroxymethyl Hexan-1-ol

Database IDs

• CAS Number: 125162-81-4
• PubChem SID: 162254312
• PubChem CID: 130383

CALCULATED PROPERTIES

• Acid pKa: 15.098373
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.9032383
• LogD (pH = 7.4): -3.4834583
• Log P: -0.8792502
• Molar Refractivity: 41.2246 cm^3
• Polarizability: 16.39149 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Tetrahydrofuran
• Apperance: Yellow Semi-Solid

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

REFERENCES

• Rubina, A., et al.: Anal. Biochem., 325, 92 (2004)