6,7-Dimethoxy-4-isoquinolineacetic acid

HCID 12378810

Notes Reactions

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Basic information

CAS: 116578-59-7
Standard SMILES: COc1cc2cncc(CC(=O)O)c2cc1OC
InChIKey: HTJYJGIQTWBANZ-UHFFFAOYSA-N
Molecular formula: C13H13NO4
Average molar mass: 247.25 g/mol
Monoisotopic mass: 247.0844579

Names & identifiers

Preferred name: 6,7-Dimethoxy-4-isoquinolineacetic acid
IUPAC: 2-(6,7-dimethoxyisoquinolin-4-yl)acetic acid

Names & synonyms

6,7-Dimethoxy-4-isoquinolineacetic acid116578-59-7SCHEMBL4804103HTJYJGIQTWBANZ-UHFFFAOYSA-NDTXSID501280989(6,7-dimethoxy-4-isoquinolinyl)acetic acid6,7-dimethoxy-isoquinolin-4-yl-acetic acidDB-186152(6,7-Dimethoxyisoquinolin-4-yl)acetic acidAE-641/30608041

Database identifiers

CAS: 116578-59-7
PubChem CID: 12378810
DTXSID: DTXSID501280989

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 68.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 18
Formal charge: 0
Complexity: 297

Related reactions

2 records

New reaction record

HRID 1165870As reactantuspto-grants-1990_03

HRID 1197162As reactantuspto-grants-1992_05

Compound notes

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