Basic information
- CAS
36769-46-7- Standard SMILES
CCCCOC(=O)C1c2ccc(O)cc2C(O)CN1C- InChIKey
KOCYRMKHWUYSTF-UHFFFAOYSA-N- Molecular formula
- C15H21NO4
- Average molar mass
- 279.33 g/mol
- Monoisotopic mass
- 279.14705815
Names & identifiers
- Preferred name
- 1-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-4,6-dihydroxy-2-methyl-, butyl ester
- IUPAC
- butyl 4,6-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylate
- English name
- 1,2,3,4-Tetrahydro-4,6-dihydroxy-2-methyl-1-isoquinolinecarboxylic acid butyl ester
- Molecular formula
- C15H21NO4
- Molecular weight
- 279.33
Names & synonyms
36769-46-71-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-4,6-dihydroxy-2-methyl-, butyl esterRefChem:1055672BRN 04888994,6-Dihydroxy-2-methyl-1,2,3,4-tetrahydro-1-isoquinolinecarboxylic acid butyl esterButyl 4,6-dihydroxy-2-methyl-1,2,3,4-tetrahydro-1-isoquinolinecarboxylate1-Isoquinolinecarboxylic acid, 4,6-dihydroxy-2-methyl-1,2,3,4-tetrahydro-, butyl esterDTXSID40957988Butyl 4,6-dihydroxy-2-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylate1,2,3,4-Tetrahydro-4,6-dihydroxy-2-methyl-1-isoquinolinecarboxylic acid butyl esterDB-259074
Database identifiers
- CAS
36769-46-7- PubChem CID
- 37526
- DTXSID
DTXSID40957988- Nikkaji
- J41.124H
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 70 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 336
Physicochemical properties
- Boiling point
- 433.4 · 433.4±45.0 °C(Predicted)
- Density
- 1 · 1+-.0.06 g/cm3(Predicted)
- pka
- 9.61 · 9.61±0.60(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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