CAS 63586-82-3 1-Oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (HCID 4836159)

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Basic information

CAS: 63586-82-3
Standard SMILES: O=C1NC(C(=O)O)Cc2ccccc21
InChIKey: YXSGIZSINDRUBG-UHFFFAOYSA-N
Molecular formula: C10H9NO3
Average molar mass: 191.18 g/mol
Monoisotopic mass: 191.05824315

Names & identifiers

Preferred name: 1-Oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
IUPAC: 1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxylic acid
English name: 1-oxo-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid(SALTDATA: FREE)
Molecular formula: C10H9NO3
Molecular weight: 191.18

Names & synonyms

1-Oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acidRefChem:435303969-202-263586-82-31-OXO-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxylic Acid1-oxo-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-1-oxo-MFCD004836311-oxo-2,3,4-trihydroisoquinoline-3-carboxylic acidSCHEMBL12522551-oxo-1,2,3,4-tetrahydro-3-isoquinoline carboxylic acid

Show more names

1-Oxo-1,2,3,4-tetrahydro-3(R,S)-isoquinolinecarboxylic Acid1-oxo-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid(SALTDATA: FREE)

DTXSID80406607YXSGIZSINDRUBG-UHFFFAOYSA-NHMS1735M14ALBB-025500SBB010846AKOS000320448LS-08593ST100254

Database identifiers

CAS: 63586-82-3
PubChem CID

Properties

Computed structural properties

XLogP: 0.9
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: 264

Physicochemical properties

Melting point: 224 · 224-226 °C
Boiling point: 540.414 · 540.414±50.00 °C(Press: 760.00 Torr)(predicted)
Density: 1.356 · 1.356±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
pka: 3.76 · 3.760±0.20(predicted)
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301
Precautionary statements: 264 · P264-P270-P301+P310+P330-P405-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.