Methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate

C11H13NO2CAS 57060-86-3191.23 g/mol

Open in Covalent MOL file
OOHN
EsterSecondary amine

Properties

Molecular formula
C11H13NO2
Molar mass
191.23 g/mol
Exact mass
191.0946 Da
logP
0.87Crippen estimate
Polar surface area
38.3 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from the 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
57060-86-3
SMILES
COC(=O)C1CC2=CC=CC=C2CN1
InChIKey
YTNGWXICCHJHKA-UHFFFAOYSA-N
InChI
InChI=1S/C11H13NO2/c1-14-11(13)10-6-8-4-2-3-5-9(8)7-12-10/h2-5,10,12H,6-7H2,1H3

Weigh it out

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

Work with Methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate

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-tetrahydro-3-isoquinolinecarboxylate hydrochloride57060-88-5Salt

Similar compounds

tert-Butyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate77497-74-668 % similar (3R)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid103733-65-956 % similar 1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid67123-97-156 % similar (-)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid74163-81-856 % similar (S)-1,2,3,4-Tetrahydro-quinoline-2-carboxylic acid methyl ester63492-82-055 % similar 1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic acid hydrochloride41994-51-852 % similar 1,2,3,4-Tetrahydroisoquinoline-3-carboxamide112794-29-349 % similar 3-Benzyloxycarbonyl-1,2,3,4-tetrahydro-isoquinolinium tosylate, (S)-77497-97-348 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(1,2,3,4-Tetrahydro-isoquinolin-1-yl)-acetic acid105400-81-5 (3R)-3-Phenyl-L-proline118758-48-8 4-Morpholinobenzaldehyde1204-86-0 4-Formyl-N-(1-methylethyl)benzamide13255-50-0 4-(Dimethylamino)cinnamic acid1552-96-1 4-(1-Pyrrolidinyl)benzoic acid22090-27-3 N-(4-Methylphenyl)-3-oxobutanamide2415-85-2 (R)-2-Amino-5-phenylpent-4-enoic acid264903-53-9

Elsewhere

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