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128073-50-7 | 1-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-6-hydroxy-, ethyl ester, hydrochloride (1:1)
CAS No: 128073-50-7 Catalog No: AG000XQZ MDL No:MFCD06804516
Product Description
Catalog Number:
AG000XQZ
Chemical Name:
1-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-6-hydroxy-, ethyl ester, hydrochloride (1:1)
CAS Number:
128073-50-7
Molecular Formula:
C12H16ClNO3
Molecular Weight:
257.7133
MDL Number:
MFCD06804516
IUPAC Name:
ethyl 6-hydroxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate;hydrochloride
InChI:
InChI=1S/C12H15NO3.ClH/c1-2-16-12(15)11-10-4-3-9(14)7-8(10)5-6-13-11;/h3-4,7,11,13-14H,2,5-6H2,1H3;1H
InChI Key:
PMQLEMKSBRHVJY-UHFFFAOYSA-N
SMILES:
CCOC(=O)C1NCCc2c1ccc(c2)O.Cl
Properties
Complexity:
257
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
257.082g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
257.714g/mol
Monoisotopic Mass:
257.082g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
58.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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