CAS 34014-51-2 1-Oxo-1,2-dihydroisoquinoline-4-carboxylic acid (HCID 643161)

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Basic information

CAS: 34014-51-2
Standard SMILES: O=C(O)c1c[nH]c(=O)c2ccccc12
InChIKey: IMEDZEDITFIMAK-UHFFFAOYSA-N
Molecular formula: C10H7NO3
Average molar mass: 189.17 g/mol
Monoisotopic mass: 189.04259309

Names & identifiers

Preferred name: 1-Oxo-1,2-dihydroisoquinoline-4-carboxylic acid
IUPAC: 1-oxo-2H-isoquinoline-4-carboxylic acid
English name: 1-OXO-1,2-DIHYDRO-4-ISOQUINOLINECARBOXYLIC ACID
Molecular formula: C10H7NO3
Molecular weight: 189.17

Names & synonyms

34014-51-21-oxo-1,2-dihydro-4-isoquinolinecarboxylic acid1-oxo-1,2-dihydroisoquinoline-4-carboxylic acid1-oxo-2H-isoquinoline-4-carboxylic acidMFCD001403161-Hydroxyisoquinoline-4-carboxylic acid4-isoquinolinecarboxylic acid, 1,2-dihydro-1-oxo-Bionet2_0001841,2-Dihydro-1-oxoisoquinoline-4-carboxylic acidMLS000756060SCHEMBL2676355CHEMBL1483323

Show more names

1-oxo-1,2-dihydro-4-isoquinolinecarboxylic acid (en)

1-OXO-1,2-DIHYDRO-ISOQUINOLINE-4-CARBOXYLIC ACIDDTXSID203491201-oxo-1,2-dihydro-4-isoquinoLIMEDZEDITFIMAK-UHFFFAOYSA-NHMS1364I08HMS2618E04BBL028267SBB069644

Database identifiers

CAS: 34014-51-2
PubChem CID: 643161
DTXSID: DTXSID20349120
ChEMBL: CHEMBL1483323
EC Number: 885-867-0
Nikkaji: J88.903B

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 66.4 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 308

Physicochemical properties

Melting point: 310 ° · 310°
Boiling point: 430.6 · 430.6±45.0 °C(Predicted)
Density: 1.429 · 1.429±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 6.29 · 6.29±0.20(Predicted)
Appearance: Off-white to light brown Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
Hazard Codes: Xn
Risk Statements: 22 · 22
HazardClass: IRRITANT
HS Code: 2933992000 · 2933992000