Basic information
- CAS
22131-25-5- Standard SMILES
CC(COC(N)=O)(COC(N)=O)c1ccccc1- InChIKey
PSVWKKQRXCPWBR-UHFFFAOYSA-N- Molecular formula
- C12H16N2O4
- Average molar mass
- 252.27 g/mol
- Monoisotopic mass
- 252.111007
Names & identifiers
- Preferred name
- 1,3-Propanediol, 2-methyl-2-phenyl-, dicarbamate
- IUPAC
- (3-carbamoyloxy-2-methyl-2-phenylpropyl) carbamate
- English name
- W-509
- Molecular formula
- C12H16N2O4
- Molecular weight
- 252.27
Names & synonyms
22131-25-51,3-Propanediol, 2-methyl-2-phenyl-, dicarbamateBRN 30604332-Methyl-2-phenyl-1,3-propanediol dicarbamateDTXSID60176659RefChem:219692DTXCID0099150methylfelbamate(3-carbamoyloxy-2-methyl-2-phenylpropyl) carbamate2-methyl-2-phenylpropane-1,3-diyl dicarbamateMethyl Felbamate2-Methyl-2-phenyl-1,3-propanediol Dicarbamate; 2-methyl-2-phenyltrimethylene Ester Carbamic Acid; Felbamate Methyl impurity
Show more names
W-509Felbamate Methyl ImpurityDicarbamic acid 2-methyl-2-phenyltrimethylene ester1,3-Propanediol, 2-methyl-2-phenyl-, 1,3-dicarbamate
XAA13125
Database identifiers
- CAS
22131-25-5- PubChem CID
- 89605
- DTXSID
DTXSID60176659- Nikkaji
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 282
Physicochemical properties
- Melting point
- 119 · 119-120 °C(Solv: benzene (71-43-2))
- Boiling point
- 512 · 512.0±50.0 °C(Predicted)
- Density
- 1.239 · 1.239±0.06 g/cm3(Predicted)
- pka
- 12.99 · 12.99±0.50(Predicted)
Chemistry & industry
Applications
UsesMethylfelbamate is a methyl impurity of felbamate (F231000), which is antiepileptic, structurally similar to meprobamate.
Suppliers5 total
TLC梯尔希（南京）药物研发有限公司18012923235 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
BOC Sciences16314854226 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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