(1E)-1-chloro-3-[(1,1-2H2)ethyl](4,5-13C2)pent-1-en-4-yn-3-ol

• ChemBase ID: 168204
• Molecular Formular: C7H9ClO
• Molecular Mass: 146.58406968
• Monoisotopic Mass: 146.04090226
• SMILES: C(/C=C/Cl)([13C]#[13CH])(CC)O
• Canonical SMILES: CCC([13C]#[13CH])(/C=C/Cl)O
• InChI: InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3/b6-5+/i1+1,3+1
• InChIKey: ZEHYJZXQEQOSON-BLTGXTADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E)-1-chloro-3-[(1,1-^2H₂)ethyl](4,5-^1^3C₂)pent-1-en-4-yn-3-ol
• IUPAC Traditional name: (1E)-1-chloro-3-[(1,1-^2H₂)ethyl](4,5-^1^3C₂)pent-1-en-4-yn-3-ol
• Synonyms: 1-Chloro-3-ethyl-1-penten-4-yn-3-ol-13C2,d2; 3-(β-Chlorvinyl)-1-pentyn-3-ol-13C2,d2; Alvinol-13C2,d2; Arvynol-13C2,d2; Ethchlorovynol-13C2,d2; Ethchlorvinol-13C2,d2; Ethochlorvynol-13C2,d2; Ethyl β-Chlorovinyl Ethynyl Carbinol-13C2,d2; NSC 30372-13C2,d2; Normoson-13C2,d2; Nostel-13C2,d2; Placidyl-13C2,d2; Roeridorm-13C2,d2; Serenesil-13C2,d2; Serensil-13C2,d2; Ethchlorvynol-13C2,d2

Database IDs

• PubChem SID: 162262336
• PubChem CID: 71316439

CALCULATED PROPERTIES

• Acid pKa: 12.877911
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6208194
• LogD (pH = 7.4): 1.620818
• Log P: 1.6208194
• Molar Refractivity: 38.6382 cm^3
• Polarizability: 14.740759 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E677002

Labelled Ethchlorvynol (E677000). Controlled substance (depressant). Sedative; hypnotic.

REFERENCES

• Horwitz, et al.: Drug Metab. Dispos., 8, 77 (1980)