Ehretinine
Basic information
- CAS
76231-29-3- Standard SMILES
COc1ccc(C(=O)O[C@@H]2CCN3CC[C@H](C)[C@H]23)cc1- InChIKey
PIRUMYPCEYRZQG-NILFDRSVSA-N- Molecular formula
- C16H21NO3
- Average molar mass
- 275.34 g/mol
- Monoisotopic mass
- 275.15214353
Names & identifiers
- Preferred name
- Ehretinine
- IUPAC
- [(1R,7S,8R)-7-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 4-methoxybenzoate
- English name
- Ehretinine
- Molecular formula
- C16H21NO3
- Molecular weight
- 275.34
Names & synonyms
Ehretinine76231-29-3NSC350856[(1R,7S,8R)-7-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 4-methoxybenzoateNSC-350856P23Z82Y326(1R,7S,7aR)-7-methyl-hexahydro-1H-pyrrolizin-1-yl 4-methoxybenzoateUNII-P23Z82Y326NSC 350856orb1992347CHEMBL1987381RETRONECANOL 4-METHOXYBENZOATE
Show more names
AKOS040734395Benzoic acid, 4-methoxy-, hexahydro-7-methyl-1H-pyrroliziN-1-yl ester, (1R-(1alpha,7alpha,7abeta))-NCI60_003128T124261Q27286024BENZOIC ACID, 4-METHOXY-, (1R,7S,7AR)-HEXAHYDRO-7-METHYL-1H-PYRROLIZIN-1-YL ESTERBENZOIC ACID, 4-METHOXY-, HEXAHYDRO-7-METHYL-1H-PYRROLIZIN-1-YL ESTER, (1R-(1.ALPHA.,7.ALPHA.,7A.BETA.))-
Database identifiers
- CAS
76231-29-3- PubChem CID
- 336435
- ChEMBL
CHEMBL1987381- UNII
- P23Z82Y326
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 38.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 352
Physicochemical properties
- Boiling point
- 389.846 · 389.846±22.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.178 · 1.178±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 8.938 · 8.938±0.60(predicted)
- FDA UNII
- 23 Z82Y326 · P23Z82Y326
Chemistry & industry
Applications
OccurrenceA simple pyrrolizidine alkaloid, ehretinine occurs in the extract of Ehretia aspera. It crystallizes from EtOH as colourless needles and is laevorotatory with a specific rotation of [α] -108℃ (c 1.0, MeOH).
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Related reactions
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Compound notes
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