6-Hydroxy-2-(methoxycarbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
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Basic information
- CAS
1219199-11-7- Standard SMILES
COC(=O)N1Cc2ccc(O)cc2CC1C(=O)O- InChIKey
LAGXLPINSLZGSO-UHFFFAOYSA-N- Molecular formula
- C12H13NO5
- Average molar mass
- 251.23 g/mol
Names & identifiers
- Preferred name
- 6-Hydroxy-2-(methoxycarbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
- IUPAC
- 6-hydroxy-2-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
- English name
- 6-Hydroxy-2-(methoxycarbonyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid
- Molecular formula
- C12H13NO5
- Molecular weight
- 251.24
Names & synonyms
1219199-11-76-Hydroxy-2-(methoxycarbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid6-hydroxy-2-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid6-Hydroxy-2-(methoxycarbonyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acidSBB053296AKOS0274479946-Hydroxy-2-(methoxycarbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylicacid2,3(1H)-Isoquinolinedicarboxylic acid, 3,4-dihydro-6-hydroxy-, 2-methyl ester(3S)-6-hydroxy-2-(methoxycarbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
Database identifiers
- CAS
1219199-11-7
Properties
Computed structural propertiesFilling in
- XLogP
- 0.9
- Topological polar surface area
- 87.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 345
Physicochemical properties
- Boiling point
- 495.9 · 495.9±45.0 °C(Predicted)
- Density
- 1.43 · 1.430±0.06 g/cm3(Predicted)
- pka
- 3.86 · 3.86±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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