1-[(2-hydroxyethyl)amino]propan-2-ol

• ChemBase ID: 72202
• Molecular Formular: C5H13NO2
• Molecular Mass: 119.16222
• Monoisotopic Mass: 119.09462866
• SMILES: N(CC(O)C)CCO
• Canonical SMILES: OCCNCC(O)C
• InChI: InChI=1S/C5H13NO2/c1-5(8)4-6-2-3-7/h5-8H,2-4H2,1H3
• InChIKey: GBAXGHVGQJHFQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-hydroxyethyl)amino]propan-2-ol
• IUPAC Traditional name: 1-[(2-hydroxyethyl)amino]propan-2-ol
• Synonyms: 1-[(2-Hydroxyethyl)amino]propan-2-ol; ETHANOLISOPROPANOLAMINE

Database IDs

• CAS Number: 6579-55-1
• PubChem SID: 162037321
• PubChem CID: 98177

CALCULATED PROPERTIES

• Acid pKa: 15.121693
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.312501
• LogD (pH = 7.4): -3.1377065
• Log P: -1.1565075
• Molar Refractivity: 31.6968 cm^3
• Polarizability: 12.719586 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

DETAILS

MP Biomedicals - 05205280

MP Biomedicals Rare Chemical collection