3-amino-3-(2-hydroxyethyl)pentane-1,5-diol

• ChemBase ID: 3850
• Molecular Formular: C7H17NO3
• Molecular Mass: 163.21478
• Monoisotopic Mass: 163.12084341
• SMILES: NC(CCO)(CCO)CCO
• Canonical SMILES: OCCC(CCO)(CCO)N
• InChI: InChI=1S/C7H17NO3/c8-7(1-4-9,2-5-10)3-6-11/h9-11H,1-6,8H2
• InChIKey: GKODZWOPPOTFGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(2-hydroxyethyl)pentane-1,5-diol
• IUPAC Traditional name: @tris(hydroxyethyl)aminomethane
• Synonyms: Tris(Hydroxyethyl)Aminomethane

Database IDs

• PubChem SID: 46506740; 160967287
• PubChem CID: 448009

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.438239
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -5.532355
• LogD (pH = 7.4): -4.7047057
• Log P: -2.5323498
• Molar Refractivity: 42.9517 cm^3
• Polarizability: 17.040691 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.56
• LOG S: 0.25
• Solubility (Water): 2.91e+02 g/l

DETAILS

DrugBank - DB04237

Drug information: experimental