1-(diethylamino)propan-2-ol

• ChemBase ID: 53486
• Molecular Formular: C7H17NO
• Molecular Mass: 131.21598
• Monoisotopic Mass: 131.13101417
• SMILES: N(CC(O)C)(CC)CC
• Canonical SMILES: CCN(CC(O)C)CC
• InChI: InChI=1S/C7H17NO/c1-4-8(5-2)6-7(3)9/h7,9H,4-6H2,1-3H3
• InChIKey: BHUXAQIVYLDUQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diethylamino)propan-2-ol
• IUPAC Traditional name: 1-(diethylamino)propan-2-ol
• Synonyms: 1-(Diethylamino)-2-propanol; 1-DIETHYLAMINO-2-PROPANOL; 1-Diethylamino-2-propanol; 1-二乙基氨基-2-丙醇

Database IDs

• CAS Number: 4402-32-8
• EC Number: 224-537-7
• MDL Number: MFCD00004535
• Beilstein Number: 969221
• PubChem SID: 162058249
• PubChem CID: 95387

CALCULATED PROPERTIES

• Acid pKa: 15.287724
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8036103
• LogD (pH = 7.4): -1.7155921
• Log P: 0.6302584
• Molar Refractivity: 40.1964 cm^3
• Polarizability: 15.770842 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 159°C
• Flash Point: 33°C(91°F)
• Density: 0.848
• Refractive Index: 1.4255

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/38
• Safety Statements: 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P403+P235-P501A

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05212955

MP Biomedicals Rare Chemical collection

REFERENCES

• Superior base for peptide coupling by the azide method, less likely to promote racemization than triethylamine, N-methylmorpholine or N-ethyldiisopropylamine: Chem. Ber., 95, 1076 (1962). See Appendix 6.