CAS 115-44-6|5-(butan-2-yl)-1,3-dimethyl-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione|Lotusate|Profundol|sec-Butyl allyl barbituric acid|Talbutal|Latusate|5-Allyl-5-sec-butylbarbituric acid|talbutal

General Information

Structure

Molecular Formula

C₁₃H₂₀N₂O₃

Molecular Mass

252.3095

Exact Mass

252.14739251

Charge

InChI

InChI=1S/C13H20N2O3/c1-6-8-13(9(3)7-2)10(16)14(4)12(18)15(5)11(13)17/h6,9H,1,7-8H2,2-5H3

InChIKey

CDKJETHMMUVSNV-UHFFFAOYSA-N

Canonic Smiles

C=CCC1(C(CC)C)C(=O)N(C)C(=O)N(C1=O)C

Isomeric Smiles

O=C1N(C(=O)N(C(=O)C1(C(CC)C)CC=C)C)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.0366154

LogD (pH = 7.4)

2.0366154

Log P

2.0366154

Molar Refractivity

67.8404

Polarizability

26.224106

Polar Surface Area

57.69

Rotatable Bonds

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

2.22

LOG S

-1.98

Solubility (Water)

2.63e+00 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

5-(butan-2-yl)-1,3-dimethyl-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione

Brand Name

LotusateProfundolLatusate

Synonyms

sec-Butyl allyl barbituric acidTalbutal5-Allyl-5-sec-butylbarbituric acid

IUPAC Traditional name

talbutal

Names and Identifiers

Registration numbers

PubChem SID

16096365446507821

PubChem CID

606974

CAS Number

115-44-6

Registration numbers

Properties

Physical Property

Hydrophobicity(logP)

Solubility

1810 mg/L at 25 oC [MEYLAN,WM et al. (1996)]

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

DrugBank

DB00306

Drug Groups

illicit; approved

Description

Talbutal, also called 5-allyl-5-sec-butylbarbituric acid, is a barbiturate with a short to intermediate duration of action. Talbutal is a schedule III drug in the U.S.

Indication

For use as a sedative and hypnotic.

Pharmacology

Talbutal is a short to intermediate-acting barbiturate. Barbiturates act as nonselective depressants of the central nervous system (CNS), capable of producing all levels of CNS mood alteration from excitation to mild sedation, hypnosis, and deep coma. In sufficiently high therapeutic doses, barbiturates induce anesthesia.

Toxicity

Symptoms of acute barbiturate poisoning include drowsiness, confusion, coma, respiratory depression, hypotension, and shock.

Affected Organisms

Humans and other mammals

External Links

• [Wikipedia]

Molecule Details

References

PubChem Literature

No Data Available

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References