3-Benzyloxycarbonyl-1,2,3,4-tetrahydro-isoquinolinium tosylate, (S)-

C₂₄H₂₅NO₅SCAS 77497-97-3439.53 g/mol

Open in Covalent MOL file

Ester Secondary amine Sulfonic acid

Properties

Molecular formula: C₂₄H₂₅NO₅S
Molar mass: 439.53 g/mol
Exact mass: 439.1453 Da
logP: 3.69Crippen estimate
Polar surface area: 92.7 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 4
Stereocentres: Sin SMILES atom order

Hazards

H411 Toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI), via PubChem.

Precautionary statements

P273, P391, P501

Identifiers

CAS number

77497-97-3

SMILES

Cc1ccc(S(=O)(=O)O)cc1.O=C(OCc1ccccc1)[C@@H]1Cc2ccccc2CN1

InChIKey

PSMBIFNNFMRIMV-NTISSMGPSA-N

InChI

InChI=1S/C17H17NO2.C7H8O3S/c19-17(20-12-13-6-2-1-3-7-13)16-10-14-8-4-5-9-15(14)11-18-16;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,16,18H,10-12H2;2-5H,1H3,(H,8,9,10)/t16-;/m0./s1

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

Names and synonyms

3 names

3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-, phenylmethyl ester, (3S)-, 4-methylbenzenesulfonate (1:1)
3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-, phenylmethyl ester, (S)-, 4-methylbenzenesulfonate
3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-, phenylmethyl ester, (3S)-, 4-methylbenzenesulfonate

Work with 3-Benzyloxycarbonyl-1,2,3,4-tetrahydro-isoquinolinium tosylate, (S)-

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.

p-Toluenesulfonic acid monohydrate6192-52-5Hydrate p-Toluenesulfonic acid104-15-4Free acid Sodium p-toluenesulfonate657-84-1Salt Pyridinium p-toluenesulfonate24057-28-1Salt Collidinium P-toluenesulfonate59229-09-3Salt Ferric p-toluenesulfonate77214-82-5Salt O-Benzylglycine toluene-p-sulphonate1738-76-7Salt Trump IR134127-48-3Salt L-Alanine benzyl ester tosylate42854-62-6Salt Valine benzyl ester 4-toluenesulfonate16652-76-9Salt L-Aspartic acid dibenzyl ester tosylate2886-33-1Salt 1-Cyclohexyl-3-(2-morpholinoethyl)carbodiimide metho-p-toluenesulfonate2491-17-0Salt

Similar compounds

Methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate57060-86-348 % similar Methyl 1,2,3,4-tetrahydro-3-isoquinolinecarboxylate hydrochloride57060-88-546 % similar tert-Butyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate77497-74-646 % similar Z-Ser(tos)-ome1492-52-045 % similar Benzyl isobutyrate103-28-642 % similar N-((4-Methylphenyl)sulfonyl)-L-phenylalanine13505-32-342 % similar Z-Tyr-obzl5513-40-642 % similar H-Hyp-obzl hcl62147-27-741 % similar

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

Elsewhere

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