CAS 134388-85-5 Ethyl 6-Hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate (HCID 14877974)

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Basic information

CAS: 134388-85-5
Standard SMILES: CCOC(=O)C1Cc2cc(O)ccc2CN1
InChIKey: GVLQCKKJTOBRSK-UHFFFAOYSA-N
Molecular formula: C12H15NO3
Average molar mass: 221.25 g/mol
Monoisotopic mass: 221.10519334

Names & identifiers

Preferred name: Ethyl 6-Hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
IUPAC: ethyl 6-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
English name: Ethyl 6-Hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
Molecular formula: C12H15NO3
Molecular weight: 221.25

Names & synonyms

Ethyl 6-Hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate134388-85-5MFCD11505030Ethyl 6-Hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylateGVLQCKKJTOBRSK-UHFFFAOYSA-NSCHEMBL2081843DTXSID80564953SBB053995AKOS022180976AS-0611PB28266DA-34703

Show more names

ethyl 1,2,3,4-tetrahydro-6-hydroxyisoquinoline-3-carboxylate3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-6-hydroxy-, ethyl ester

SY456651CS-0183661P11130F624831Ethyl 6-hydroxy-1,2,3,4-tetrahydro-isoquinoline-3-carboxylate

Database identifiers

CAS: 134388-85-5
PubChem CID: 14877974
DTXSID: DTXSID80564953

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 58.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 257

Physicochemical properties

Boiling point: 377.9 · 377.9±42.0 °C(Predicted)
Density: 1.196 · 1.196±0.06 g/cm3(Predicted)
pka: 9.76 · 9.76±0.40(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H312-H332
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H312-H332
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501