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

C₁₁H₁₄ClNO₂CAS 57060-88-5227.69 g/mol

Open in Covalent MOL file

Ester Secondary 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 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin60% of notifiers
H315 Causes skin irritation80% of notifiers
H319 Causes serious eye irritation80% of notifiers
H332 Harmful if inhaled60% of notifiers
H335 May cause respiratory irritation80% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

Weigh it out

Type any one amount. The others follow from the molar mass.

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate57060-86-3Free base

Similar compounds

tert-Butyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate77497-74-663 % similar 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 Methyl 3-phenyl-DL-alaninate hydrochloride5619-07-851 % similar (S)-1,2,3,4-Tetrahydro-quinoline-2-carboxylic acid methyl ester63492-82-051 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3,4-Dihydro-6,7-dimethoxyisoquinoline hydrochloride20232-39-7 (2S,4S)-4-Phenylpyrrolidine-2-carboxylic acid hydrochloride90657-53-7

Elsewhere

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