Cusparine
Basic information
- CAS
529-92-0- Standard SMILES
COc1cc(CCc2ccc3c(c2)OCO3)nc2ccccc12- InChIKey
RIXOVHWIYRZQDC-UHFFFAOYSA-N- Molecular formula
- C19H17NO3
- Average molar mass
- 307.3 g/mol
- Monoisotopic mass
- 307.1208434
Overview
Cusparine is a member of quinolines.
Names & identifiers
- Preferred name
- Cusparine
- IUPAC
- 2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxyquinoline
- English name
- cusparine
- Molecular formula
- C19H17NO3
- Molecular weight
- 307.34
Names & synonyms
CusparineCusparine [MI]UNII-2O6Z9S15DF2O6Z9S15DF4-Methoxy-2-(3,4-methylenedioxyphenethyl)quinoline2-(2-(1,3-Benzodioxol-5-yl)ethyl)-4-methoxyquinoline2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxyquinolineQuinoline, 2-(2-(1,3-benzodioxol-5-yl)ethyl)-4-methoxy-DTXSID703319942-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-quinoline2-(2-(1,3-benzodioxol-5-yl)ethyl)-4-methoxy-quinolineRefChem:128962
Show more names
2-homopiperonyl-4-methoxyquinolineQuinoline, 2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-
DTXCID50283088529-92-0CHEMBL456954C10655AKOS000277515AC1L9DLBSureCN952682SCHEMBL952682
Database identifiers
- CAS
529-92-0- PubChem CID
- 442893
- DTXSID
DTXSID70331994- ChEMBL
CHEMBL456954- ChEBI
CHEBI:3964- UNII
- 2O6Z9S15DF
- Nikkaji
- J6.693A
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 40.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 391
Physicochemical properties
- Melting point
- 92 °; · 92°; mp 110-122°
- Boiling point
- 447.85 °C · 447.85°C (rough estimate)
- Density
- 1.2124 · 1.2124 (rough estimate)
- refractive index
- 1.5 · 1.5000 (estimate)
- pka
- 6.71 · 6.71±0.50(Predicted)
- FDA UNII
- 2 O6Z9S15DF · 2O6Z9S15DF
Chemistry & industry
Additional notes
DefinitionChEBI: Cusparine is a member of quinolines.
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Compound notes
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