Basic information
- CAS
31758-50-6- Standard SMILES
COc1cc2c(cc1O)CCNC2(C)C(=O)O- InChIKey
CJEFWISJWQNPSZ-UHFFFAOYSA-N- Molecular formula
- C12H15NO4
- Average molar mass
- 237.25 g/mol
- Monoisotopic mass
- 237.10010796
Overview
RN given refers to (+-)-isomer; RN for cpd without isomeric designation not available 6/89
Names & identifiers
- Preferred name
- 1,2,3,4-Tetrahydro-6-hydroxy-7-methoxy-1-methyl-1-isoquinolinecarboxylic acid
- IUPAC
- 6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinoline-1-carboxylic acid
Names & synonyms
1-Carboxysalsoline88598-26-97-Methylsalsolinol-1-carboxylic acid1-Methyl-6-hydroxy-7-methoxy-1,2,3,4-tetrahydro-1-isoquinolinecarboxylic acidFD00LE5635NSC-267397RefChem:9066241,2,3,4-Tetrahydro-6-hydroxy-7-methoxy-1-methyl-1-isoquinolinecarboxylic acid6-hydroxy-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinoline-1-carboxylic acid6-Hydroxy-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acidUNII-FD00LE56351-Methyl-6-hydroxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
Show more names
NSC26739731758-50-6CJEFWISJWQNPSZ-UHFFFAOYSA-N1-CARBOXYSALSOLINE, (+/-)-NSC 267397DS-009115Q272779221,2,3,4-Tetrahydroisoquinolin-6-ol-1-carboxylic acid, 7-methoxy-1-methyl-
Database identifiers
- CAS
31758-50-6、88598-26-9- PubChem CID
- 320322
- UNII
- FD00LE5635
- Nikkaji
Properties
Computed structural properties
- XLogP
- -1.4
- Topological polar surface area
- 78.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 309
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationCompounds and drugs that inhibit or block the activity of CATECHOL O-METHYLTRANSFERASE enzymes. Drugs in this class are used in management of central nervous system disorders such as PARKINSON DISEASE.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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