UCSF

ZINC02005550

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 10th, 2004 17 No

Popular Name: Secobarbital Secobarbital

Find On: PubMed — Wikipedia — Google

CAS Numbers: 309-43-3 , 76-73-3

Other Names:

(+-)-5-Allyl-5-(1-methylbutyl)-barbituric acid; (+-)-Secobarbital; 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylbutyl)-5-(2-propenyl)-, (+-)-; Barbituric acid, 5-allyl-5-(1-methylbutyl)-, (+-)-; LS-23757

(+-)-secobarbital; 5-(1-methylbutyl)-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-allyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-allyl-5-(1-methylbutyl)barbituric acid; 5-allyl-5-(1-methylbutyl)pyrimidine-2,4,6(1H,3H,5H)-trione; Seconal

(+/-)-Secobarbital

(+/-)-Secobarbital;Secobarbitale [DCIT];Secobarbitalum [INN-Latin];Sodium quinalbarbitone;Sodium Secobarbital

barb-

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylbutyl)-5-(2-propenyl)-, (S)-; Barbituric acid, 5-allyl-5-(1-methylbutyl)-, (S)-(-)-; LS-23759; S(-)-5-Allyl-5-(1-methylbutyl)-barbituric acid; S(-)-Secobarbital

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylbutyl)-5-(2-propenyl)-, monosodium salt, (S)-; Barbituric acid, 5-allyl-5-(1-methylbutyl)-, sodium salt, S(-)-; LS-23763; S(-)-5-Allyl-5-(1-methylbutyl)barbituric acid sodium salt; S(-)-Secobarbital sodium

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylbutyl)-5-(2-propenyl)-, monosodium salt; 5-(1-Methylbutyl)-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione monosodium salt; 5-Allyl-5-(1-methylbutyl)barbituric acid sodium salt; 5-Allyl-5-(1-methylbutyl)malonyl

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-methylbutyl)-5-(2-propenyl)-; 5-Allyl-5-(1-methylbutyl)barbiturate; 5-Allyl-5-(1-methylbutyl)barbituric acid; 5-Allyl-5-(1-methylbutyl)malonylurea; BRN 0225330; Barbituric acid, 5-allyl-5-(1-methylbutyl)-; Barbosec

309-43-3; D01310; Secobarbital sodium (JAN/USP); Seconal sodium (TN)

467

76-73-3; D00430; Secobarbital (USP/INN); Seconal (TN)

BAN

Barbosec

Bipanal

Bipinal sodium

Evronal

Evronal Sodium

Evrronal

FDA

Hypotrol

Hyptran

Imesonal

Immenoctal

Immenox

JAN

JAN)

Meballymal

Meballymal sodium

Meballymalum

MFCD00069849

Novosecobarb

Pramil

Quinalbarbital

Quinalbarbitone

Quinalbarbitone sodium

Quinalspan

Sebar

Seco 8

Secobarbital (INN

Secobarbital Sodium

Secobarbital Sodium (FDA

Secobarbital sodium salt

Secobarbital, Sodium Salt

secobarbital; secobarbitalum

Secobarbitale [DCIT]

Secobarbitalum [INN-Latin]

Secobarbitone

Seconal

Sedutain

Seotal

sodium 5-pentan-2-yl-5-prop-2-enylpyrimidin-3-ide-2,4,6-trione

Sodium quinalbarbitone

Sodium Secobarbital

Somosal

Synate

Trisomnin

USP

USP)

USP); Secobarbital (INN

USP); Secobarbital Sodium (BAN

USP); Secobarbital Sodium (FDA

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.08 1.81 -6.21 2 5 0 75 238.287 5 ↓
Hi High (pH 8-9.5) 1.94 0.04 -35.71 1 5 -1 82 237.279 5 ↓
Hi High (pH 8-9.5) 1.38 0.05 -35.46 1 5 -1 82 237.279 5 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 2.736 Bitter DB
ALOGPS_SOLUBILITY 1.21e+00 g/l DrugBank-approved
Patent Database Links EP1749516; EP1759713; EP1990639; US2007258894; WO2007111958; WO2007112581 ChEBI

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Analogs ( Draw Identity 99% 90% 80% 70% )