chempirical

Methyl 1,2,3,4-tetrahydro-3-isoquinolinecarboxylate hydrochloride

C11H14ClNO2CAS 57060-88-5227.69 g/mol

Open in Covalent MOL file
OOHNHCl
EsterSecondary amine

Properties

Molecular formula
C11H14ClNO2
Molar mass
227.69 g/mol
Exact mass
227.0713 Da
Melting point
250–252 °C (decomposes)
logP
1.30Crippen estimate
Polar surface area
38.3 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Identifiers

CAS number
57060-88-5
SMILES
COC(=O)C1Cc2ccccc2CN1.Cl
InChIKey
BUXCBOUGBHWQBE-UHFFFAOYSA-N
InChI
InChI=1S/C11H13NO2.ClH/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10;/h2-5,10,12H,6-7H2,1H3;1H

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Names and synonyms

3 names
  • 3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-, methyl ester, hydrochloride (1:1)
  • 3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-, methyl ester, hydrochloride
  • 1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid methyl ester; hydrochloride

Work with Methyl 1,2,3,4-tetrahydro-3-isoquinolinecarboxylate hydrochloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic acid hydrochloride41994-51-860 % similar (3R)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid103733-65-952 % similar 1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid67123-97-152 % similar (-)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid74163-81-852 % similar Methyl (R)-phenylalaninate hydrochloride13033-84-651 % similar (±)-Phenylalanine methyl ester hydrochloride5619-07-851 % similar Methyl L-phenylalaninate hydrochloride7524-50-751 % similar Methyl prolinate hydrochloride2133-40-647 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3,4-Dihydro-6,7-dimethoxyisoquinoline hydrochloride20232-39-7 L-Proline, 4-phenyl-, hydrochloride (1:1), (4S)-90657-53-7

Elsewhere

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