2-(dimethylamino)-2-(hydroxymethyl)propane-1,3-diol

• ChemBase ID: 64431
• Molecular Formular: C6H15NO3
• Molecular Mass: 149.1882
• Monoisotopic Mass: 149.10519335
• SMILES: C(N(C)C)(CO)(CO)CO
• Canonical SMILES: OCC(N(C)C)(CO)CO
• InChI: InChI=1S/C6H15NO3/c1-7(2)6(3-8,4-9)5-10/h8-10H,3-5H2,1-2H3
• InChIKey: FGLZHYIVVZTBQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(hydroxymethyl)propane-1,3-diol
• IUPAC Traditional name: 2-(dimethylamino)-2-(hydroxymethyl)propane-1,3-diol
• Synonyms: 2-Dimethylamino-2-hydroxymethylpropane-1,3-diol

Database IDs

• CAS Number: 1112-24-9
• MDL Number: MFCD00632411
• PubChem SID: 162030170
• PubChem CID: 60042

CALCULATED PROPERTIES

• Acid pKa: 14.151239
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.7815127
• LogD (pH = 7.4): -3.0323062
• Log P: -1.8966008
• Molar Refractivity: 38.4248 cm^3
• Polarizability: 15.211721 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%