Basic information
- CAS
23824-12-6- Standard SMILES
COC(=O)C1c2ccc(O)cc2C(O)CN1C- InChIKey
MEKWCZAUQSRYJM-UHFFFAOYSA-N- Molecular formula
- C12H15NO4
- Average molar mass
- 237.25 g/mol
- Monoisotopic mass
- 237.10010796
Names & identifiers
- Preferred name
- 1-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-4,6-dihydroxy-2-methyl-, methyl ester
- IUPAC
- methyl 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 methyl ester
- Molecular formula
- C12H15NO4
- Molecular weight
- 237.25
Names & synonyms
23824-12-61-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-4,6-dihydroxy-2-methyl-, methyl esterRefChem:1055676BRN 04853814,6-Dihydroxy-2-methyl-1,2,3,4-tetrahydro-1-isoquinolinecarboxylic acid methyl ester1-Isoquinolinecarboxylic acid, 4,6-dihydroxy-2-methyl-1,2,3,4-tetrahydro-, methyl esterDTXSID10946622Methyl 4,6-dihydroxy-2-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylate1,2,3,4-Tetrahydro-4,6-dihydroxy-2-methyl-1-isoquinolinecarboxylic acid methyl ester
Database identifiers
- CAS
23824-12-6- PubChem CID
- 32104
- DTXSID
DTXSID10946622- Nikkaji
- J41.122A
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 70 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 296
Physicochemical properties
- Boiling point
- 400.8 · 400.8±45.0 °C(Predicted)
- Density
- 1.315 · 1.315±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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