Basic information
- CAS
3258-51-3- Standard SMILES
C=CCC1(C(=O)NC(N)=O)CC(C)OC1=O- InChIKey
LVJAHKSVOQLCEV-UHFFFAOYSA-N- Molecular formula
- C10H14N2O4
- Average molar mass
- 226.23 g/mol
- Monoisotopic mass
- 226.09535693
Overview
neurotropic drug; RN given refers to cpd with unspecified isomeric designation
Names & identifiers
- Preferred name
- Valofane
- IUPAC
- N-carbamoyl-5-methyl-2-oxo-3-prop-2-enyloxolane-3-carboxamide
- English name
- valofane
- Molecular formula
- C10H14N2O4
- Molecular weight
- 226.23
Names & synonyms
Valofane3258-51-3ValofanValofanoValofanumX71N6E5IPODTXSID208631393-Furancarboxamide, N-(aminocarbonyl)tetrahydro-5-methyl-2-oxo-3-(2-propenyl)-2-allophenyl-2-allyl-gamma-valerolactoneRefChem:193599allophanyl allyl valerolactoneDTXCID50811805
Show more names
3-allyl-N-carbamoyl-2-keto-5-methyl-tetrahydrofuran-3-carboxamideN-aminocarbonyl-5-methyl-2-oxo-3-prop-2-enyl-oxolane-3-carboxamideN-(Aminocarbonyl)tetrahydro-5-methyl-2-oxo-3-(2-propenyl)-3-furancarboxamide3-Furancarboxamide, N-(aminocarbonyl)tetrahydro-5-methyl-2-oxo-3-(2-propen-1-yl)-
allophanyl-1-allyl-1-valero-3-lactonealpha-allyl-alpha-allophanyl-gamma-valerolactone221-857-9alpha-Allophanyl-alpha-allyl-gamma-valerolactoneValofane [INN]N-carbamoyl-5-methyl-2-oxo-3-prop-2-enyloxolane-3-carboxamideValofanum [Latin]Valofano [Spanish]
Database identifiers
- CAS
3258-51-3
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 98.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 353
Experimental & physicochemical properties
LogP0.36
Physicochemical properties
- Melting point
- 136 °C · 136 °C
- Density
- 1.347 g/cm3 · 1.347 g/cm3
- pka
- 11.31 · 11.31±0.40(Predicted)
- FDA UNII
- 71 N6E5IPO · X71N6E5IPO
- Toxicity
- 50 intraperitoneal · LD50 intraperitoneal in mouse: 1gm/kg
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 intraperitoneal in mouse: 1gm/kg
Chemistry & industry
Applications
UsesTranquilizer.
Suppliers2 total
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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