Basic information
- CAS
1953-33-9- Standard SMILES
CCCCC1C(=O)NC(=O)NC1=O- InChIKey
HTKIZIQFMHVTRJ-UHFFFAOYSA-N- Molecular formula
- C8H12N2O3
- Average molar mass
- 184.19 g/mol
- Monoisotopic mass
- 184.08479225
Names & identifiers
- Preferred name
- 5-Butyl barbituric acid
- IUPAC
- 5-butyl-1,3-diazinane-2,4,6-trione
- English name
- 5-butyl-1H,3H,5H-pyrimidine-2,4,6-trione
- Molecular formula
- C8H12N2O3
- Molecular weight
- 184.19
Names & synonyms
5-Butylbarbituric acid1953-33-95-butyl barbituric acid2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-butyl-B0Z1Q56YCMNSC 32314EINECS 217-781-0NSC-32314UNII-B0Z1Q56YCMNSC 120724NSC-120724DTXSID7062085
Show more names
5-n-Butylbarbituric acidRosuvastatin Impurity 182
5-Butyl-2,4,6(1H,3H,5H)-pyrimidinetrioneRefChem:102222DTXCID7036119217-781-0HTKIZIQFMHVTRJ-UHFFFAOYSA-NBarbituric acid, 5-butyl-5-butyl-1,3-diazinane-2,4,6-trione5-Butyl-1H,3H,5H-pyrimidine-2,4,6-trione
Database identifiers
- CAS
1953-33-9- PubChem CID
- 74771
- DTXSID
DTXSID7062085- UNII
- B0Z1Q56YCM
- EC Number
- 217-781-0
- Nikkaji
- J122.154J
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 75.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 230
Experimental & physicochemical properties
LogP0.77
Physicochemical properties
- Melting point
- 214 °C · 214 °C
- Density
- 1.161 · 1.161±0.06 g/cm3(Predicted)
- solubility
- soluble in Dichloromethane, Ethyl Acetate
- form
- Solid
- pka
- 4.7 · 4.70±0.40(Predicted)
- color
- White
- FDA UNII
- 0 Z1Q56YCM · B0Z1Q56YCM
- EPA Substance Registry System
- 2 · 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-butyl- (1953-33-9)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H315
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.
Warning
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (33.3%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H315
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-butyl-: ACTIVE
Applications
Uses5-Butylbarbituric Acid is an intermediate in the synthesis of Idobutal (I654055). Idobutal is used in the biotransformation of drugs, quantitative structure-activity relations, substance for the determination of barbiturates in the urine by using enzyme immunoassay and radio immunoassay, estimation of the solubility of drug like-organic compounds-case study in barbiturates.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers15 total
湖北科乐精细化工有限公司027-59101668 19945030958 · [email protected]
湖北科易佳化工有限公司15629167229 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
海南瀚海致远生物科技有限公司18171012772 · [email protected]
Changsha Chemoway Imp and Exp Co.,Ltd+86-18942506900 · [email protected]
Related reactions
1 records
Compound notes
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