4-(diethylamino)but-2-yn-1-ol

• ChemBase ID: 151046
• Molecular Formular: C8H15NO
• Molecular Mass: 141.2108
• Monoisotopic Mass: 141.11536411
• SMILES: CCN(CC)CC#CCO
• Canonical SMILES: CCN(CC#CCO)CC
• InChI: InChI=1S/C8H15NO/c1-3-9(4-2)7-5-6-8-10/h10H,3-4,7-8H2,1-2H3
• InChIKey: ACGZBRWTWOZSFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(diethylamino)but-2-yn-1-ol
• IUPAC Traditional name: 4-(diethylamino)but-2-yn-1-ol
• Synonyms: 4-Diethylamino-2-butyn-1-ol; 1-(Diethylamino)-2-butyn-4-ol; 1-(N,N-Diethylamino)-4-hydroxy-2-butyne; 4-(Diethylamino)-2-butyn-1-ol; 4-二乙氨基-2-丁炔-1-醇

Database IDs

• CAS Number: 10575-25-4
• EC Number: 234-163-6
• MDL Number: MFCD00671356
• PubChem SID: 24878666; 162245205
• PubChem CID: 82735

CALCULATED PROPERTIES

• Acid pKa: 14.289573
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1719422
• LogD (pH = 7.4): -0.41752985
• Log P: 0.68752736
• Molar Refractivity: 44.341 cm^3
• Polarizability: 16.514002 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White Solid
• Boiling Point: 231-232 °C(lit.)
• Flash Point: 104 °C; 219.2 °F
• Density: 0.952 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.479(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: (CH3CH2)2NCH2C≡CCH2OH

DETAILS

Sigma Aldrich - 543152

Packaging
5 g in glass bottle

Toronto Research Chemicals - D443505

An impurity of Oxybutynin.

REFERENCES

• Hughes, K., et al.: Xenobiotica, 22, 859 (1992)
• Chancellor, M., et al.: Clin. Ther., 23, 753 (1992)
• Zobrist, R., et al.: Pharm. Res., 18, 1029 (1992)
• Asif, M., et al.: Drugs, 64, 885 (1992)