1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic acid hydrochloride

C10H12ClNO2CAS 41994-51-8213.66 g/mol

Open in Covalent MOL file
HClOHOHN
Carboxylic acidSecondary amine

Properties

Molecular formula
C10H12ClNO2
Molar mass
213.66 g/mol
Exact mass
213.0557 Da
Melting point
305 °C (decomposes)
logP
1.21Crippen estimate
Polar surface area
49.3 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number
41994-51-8
SMILES
Cl.O=C(O)C1Cc2ccccc2CN1
InChIKey
FXHCFPUEIDRTMR-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NO2.ClH/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;/h1-4,9,11H,5-6H2,(H,12,13);1H

Weigh it out

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

Names and synonyms

4 names
  • 3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-, hydrochloride (1:1)
  • 3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-, hydrochloride
  • 3-Carboxy-1,2,3,4-tetrahydroisoquinoline hydrochloride
  • 1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid hydrochloride

Work with 1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic acid 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.

(-)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid74163-81-8Free base, defined stereoisomer (3R)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid103733-65-9Free base, defined stereoisomer 1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid67123-97-1Free base

Similar compounds

(3S)-7-Hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid128502-56-763 % similar (3R)-7-Hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid152286-30-163 % similar Methyl 1,2,3,4-tetrahydro-3-isoquinolinecarboxylate hydrochloride57060-88-560 % similar 1,2,3,4-Tetrahydroisoquinoline-3-carboxamide112794-29-356 % similar (±)-Indoline-2-carboxylic acid16851-56-256 % similar (±)-Indoline-2-carboxylic acid78348-24-056 % similar (S)-Indoline-2-carboxylic acid79815-20-656 % similar (R)-(+)-Indoline-2-carboxylic acid98167-06-756 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Chlorpropham101-21-3 Baclofen1134-47-0 (βS)-β-Amino-2-chlorobenzenebutanoic acid270596-36-6 (βS)-β-Amino-4-chlorobenzenebutanoic acid270596-41-3 tert-Butyl 2-chloropyridine-4-carboxylate295349-62-1 4-tert-Butyl-1-chloro-2-nitrobenzene58574-05-3 (S)-Baclofen66514-99-6 (-)-Baclofen69308-37-8

Elsewhere

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