Pilosine
Basic information
- CAS
13640-28-3- Standard SMILES
Cn1cncc1C[C@H]1COC(=O)[C@H]1[C@@H](O)c1ccccc1- InChIKey
DZOVBAVEJYPSLL-CFVMTHIKSA-N- Molecular formula
- C16H18N2O3
- Average molar mass
- 286.33 g/mol
- Monoisotopic mass
- 286.13174244
Overview
Pilosine is a citraconoyl group.
Names & identifiers
- Preferred name
- Pilosine
- IUPAC
- (3R,4R)-3-[(R)-hydroxy(phenyl)methyl]-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one
- English name
- PILOSINE
- Molecular formula
- C16H18N2O3
- Molecular weight
- 286.33
Names & synonyms
Pilosine13640-28-3H2K491WN88DTXSID101318714(3R,4R)-3-[(R)-hydroxy(phenyl)methyl]-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one(3R,4R)-3-((R)-hydroxy(phenyl)methyl)-4-((3-methylimidazol-4-yl)methyl)oxolan-2-oneRefChem:174257DTXCID801748514237-129-9Dihydro-3-[(R)-hydroxyphenylmethyl]-4-[(1-methyl-1H-imidazol-5-yl)methyl]-,(3R,4R)-2(3H)-furanone(+)-PILOSINEUNII-H2K491WN88
Show more names
carpidine[3R-[3α(R*),4α]]-3-(α-hydroxybenzyl)-4-[(1-methylimidazol-5-yl)methyl]dihydrofuran-2(3H)-one2(3H)-Furanone, dihydro-3-[(R)-hydroxyphenylmethyl]-4-[(1-methyl-1H-imidazol-5-yl)methyl]-, (3R,4R)-[3R,(+)]-4,5-Dihydro-3β-[(R)-hydroxyphenylmethyl]-4β-[(1-methyl-1H-imidazol-5-yl)methyl]-2(3H)-furanone[3R-[3alpha(R*),4alpha]]-3-(alpha-hydroxybenzyl)-4-[(1-methylimidazol-5-yl)methyl]dihydrofuran-2(3H)-one[3R,4R,(+)]-4,5-Dihydro-3-[(R)-hydroxyphenylmethyl]-4-[(1-methyl-1H-imidazol-5-yl)methyl]furan-2(3H)-one[3R,(+)]-4,5-Dihydro-3β-[(R)-hydroxyphenylmethyl]-4β-[(1-methyl-1H-imidazole-5-yl)methyl]-2(3H)-furanone[3R,4R,(+)]-4,5-Dihydro-3-[(R)-hydroxyphenylmethyl]-4-[(1-methyl-1H-imidazole-5-yl)methyl]furan-2(3H)-one
EINECS 237-129-9PILOSINE [MI]PILOSINE, (+)-CHEBI:8209SCHEMBL30439025(3R,4R)-3-[(R)-hydroxy(phenyl)methyl]-4-[(1-methyl-1H-imidazol-5-yl)methyl]oxolan-2-oneFD145749Q27107952
Database identifiers
- CAS
13640-28-3- PubChem CID
- 442869
- DTXSID
DTXSID101318714- ChEBI
CHEBI:8209- UNII
- H2K491WN88
- EC Number
- 237-129-9
- Nikkaji
- J9.570B
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 64.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 371
Physicochemical properties
- Melting point
- 179 ° · 179°
- alpha
- 20 · D20 +83.9° (alcohol)
- Boiling point
- 568.3 · 568.3±25.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- pka
- 13.59 · 13.59±0.20(Predicted)
- FDA UNII
- 2 K491WN88 · H2K491WN88
Chemistry & industry
Additional notes
DefinitionChEBI: Pilosine is a citraconoyl group.
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