Hygrine
Basic information
- CAS
496-49-1- Standard SMILES
CC(=O)C[C@H]1CCCN1C- InChIKey
ADKXZIOQKHHDNQ-MRVPVSSYSA-N- Molecular formula
- C8H15NO
- Average molar mass
- 141.21 g/mol
- Monoisotopic mass
- 141.1153641
Overview
Hygrine is a 1-(1-methylpyrrolidin-2-yl)acetone that has R configuration. It is a pyrrolidine alkaloid found in the coca plant, Erythroxylum coca. It has a role as a plant metabolite. It is a pyrrolidine alkaloid and a 1-(1-methylpyrrolidin-2-yl)acetone. It is an enantiomer of a (-)-hygrine.
Names & identifiers
- Preferred name
- Hygrine
- IUPAC
- 1-[(2R)-1-methylpyrrolidin-2-yl]propan-2-one
- English name
- hygrine
- Molecular formula
- C8H15NO
- Molecular weight
- 141.21
Names & synonyms
Hygrine496-49-1(+)-Hygrine(R)-(+)-Hygrine1-[(2R)-1-methylpyrrolidin-2-yl]propan-2-one(+)-N-Methyl-2-acetonylpyrrolidine49H1LNM62X1-(1-Methyl-2-pyrrolidinyl)-2-propanoneCHEBI:46750DTXSID408940812-PROPANONE, 1-((2R)-1-METHYL-2-PYRROLIDINYL)-1-((2R)-1-methylpyrrolidin-2-yl)propan-2-one
Show more names
C06179NISTC4964912-acetonyl-1-methyl-pyrrolidine(2R)-2-Acetonyl-1-methylpyrrolidine1-[(2R)-1-Methyl-2-pyrrolidinyl]-2-propanone2-Propanone, 1-(2R)-1-methyl-2-pyrrolidinyl-
RefChem:147294DTXCID701324123207-822-0(R)-hygrine(R)-1-(1-Methylpyrrolidin-2-yl)propan-2-one1-[(2R)-1-methylpyrrolidin-2-yl]acetone(R)-1-(1-methyl-2-pyrrolidinyl)-2-propanoneUNII-49H1LNM62X
Database identifiers
- CAS
496-49-1- PubChem CID
- 440933
- DTXSID
DTXSID40894081- ChEMBL
CHEMBL315140- ChEBI
CHEBI:46750- UNII
- 49H1LNM62X
- EC Number
- 207-822-0
- Nikkaji
- J6.093C
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 20.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 133
Experimental & physicochemical properties
DrugsDEA NFLIS-Drug Category -> Cocaine Alkaloids
Physicochemical properties
- Boiling point
- 11 · bp11 76.5°; bp14 81°
- Density
- 0.9938 · 0.9938 (rough estimate)
- refractive index
- 20 · nD20 1.4555
- pka
- 9.85 · 9.85±0.40(Predicted)
- FDA UNII
- 49 H1LNM62X · 49H1LNM62X
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory Information2-Propanone, 1-(2R)-1-methyl-2-pyrrolidinyl-: Does not have an individual approval but may be used under an appropriate group standard
Chemistry & industry
Applications
UsesA pyrrolidine alkaloid derivative having antispasmodic activity. Occurs in leaves of Erythroxylon coca Lam., and is the immediate precursor of Cuscohygrine in Scopolia lurida and also of Hyoscyamine in Datura stramonium.
UsesA pyrrolidine alkaloid derivative having antispasmodic activity. in Datura stramonium.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: A 1-(1-methylpyrrolidin-2-yl)acetone that has R configuration. It is a pyrrolidine alkaloid found in the coca plant, Erythroxylum coca.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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