tris(hydroxymethyl)(methyl)azanium

• ChemBase ID: 3234
• Molecular Formular: C4H12NO3+
• Molecular Mass: 122.14298
• Monoisotopic Mass: 122.08171825
• SMILES: C[N+](CO)(CO)CO
• Canonical SMILES: OC[N+](CO)(CO)C
• InChI: InChI=1S/C4H12NO3/c1-5(2-6,3-7)4-8/h6-8H,2-4H2,1H3/q+1
• InChIKey: DRDCQJADRSJFFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(hydroxymethyl)(methyl)azanium
• IUPAC Traditional name: tris(hydroxymethyl)(methyl)azanium
• Synonyms: Tris-Hydroxymethyl-Methyl-Ammonium

Database IDs

• PubChem SID: 160966676; 46508278
• PubChem CID: 4468930

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.839708
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -5.712167
• LogD (pH = 7.4): -5.7118707
• Log P: -5.71217
• Molar Refractivity: 39.2071 cm^3
• Polarizability: 11.524969 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.1
• LOG S: -0.73
• Solubility (Water): 2.97e+01 g/l

DETAILS

DrugBank - DB03570

Drug information: experimental