chempirical

(3S)-1,2,3,4-Tetrahydro-6,7-dimethoxy-3-isoquinolinecarboxylic acid

C12H15NO4CAS 103733-66-0237.25 g/mol

Open in Covalent MOL file
OOOOHNH
Carboxylic acidEtherSecondary amine

Properties

Molecular formula
C12H15NO4
Molar mass
237.25 g/mol
Exact mass
237.1001 Da
logP
0.80Crippen estimate
Polar surface area
67.8 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
3
Stereocentres
Sin SMILES atom order

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

Identifiers

CAS number
103733-66-0
SMILES
COc1cc2c(cc1OC)C[C@@H](C(=O)O)NC2
InChIKey
BWYXEHBJIMGDEB-VIFPVBQESA-N
InChI
InChI=1S/C12H15NO4/c1-16-10-4-7-3-9(12(14)15)13-6-8(7)5-11(10)17-2/h4-5,9,13H,3,6H2,1-2H3,(H,14,15)/t9-/m0/s1

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

Names and synonyms

6 names
  • 6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid, (S)-
  • 3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-6,7-dimethoxy-, (3S)-
  • 3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-6,7-dimethoxy-, (S)-
  • (S)-6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylicα acid
  • (3S)-6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
  • (S)-6,7-Dimethoxy-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid

Work with (3S)-1,2,3,4-Tetrahydro-6,7-dimethoxy-3-isoquinolinecarboxylic acid

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

(3S)-7-Hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid128502-56-758 % similar (3R)-7-Hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid152286-30-158 % 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 1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic acid hydrochloride41994-51-856 % similar 3-Methoxy-O-methyl-L-tyrosine32161-30-151 % similar (S)-2-Amino-3-(3,4-dimethoxy-phenyl)-propionic acid55-59-451 % similar

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

Same formula

Boc-3-aminobenzoic acid111331-82-9 L-Glutamic acid alpha-benzyl ester13030-09-6 Z-Aib-oh15030-72-5 N-(2,4-Dimethoxyphenyl)-3-oxobutanamide16715-79-0 γ-Benzyl L-glutamate1676-73-9 Z-N-Me-ala-OH21691-41-8 5-(Phenylmethyl) hydrogen D-glutamate2578-33-8 Z-Ala-ome28819-05-8

Elsewhere

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