chempirical

Rasagiline mesylate

C13H17NO3SCAS 161735-79-1267.34 g/mol

Open in Covalent MOL file
SOOOHHN
AlkyneSecondary amineSulfonic acid

Properties

Molecular formula
C13H17NO3S
Molar mass
267.34 g/mol
Exact mass
267.0929 Da
logP
1.40Crippen estimate
Polar surface area
66.4 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
2
Stereocentres
Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
161735-79-1
SMILES
CS(=O)(=O)O.C#CCN[C@@H]1CCC2=CC=CC=C12
InChIKey
JDBJJCWRXSVHOQ-UTONKHPSSA-N
InChI
InChI=1S/C12H13N.CH4O3S/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12;1-5(2,3)4/h1,3-6,12-13H,7-9H2;1H3,(H,2,3,4)/t12-;/m1./s1

Weigh it out

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

Work with Rasagiline mesylate

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.

Methanesulfonic acid75-75-2Free acid Rasagiline136236-51-6Free base Dihydroergotamine mesylate6190-39-2Salt Doxazosin mesylate77883-43-3Salt Deferoxamine mesylate138-14-7Salt Benztropine mesylate132-17-2Salt Bromocriptine mesylate22260-51-1Salt Tricaine methanesulfonate886-86-2Salt Almitrine bismesylate29608-49-9Salt Gabexate mesilate56974-61-9Salt Imatinib mesylate220127-57-1Salt Pergolide mesylate66104-23-2Salt

Similar compounds

1-Indanol6351-10-634 % similar (1,2,3,4-Tetrahydro-isoquinolin-1-yl)-acetic acid105400-81-534 % similar (R)-(-)-1,2,3,4-Tetrahydro-1-naphthol23357-45-132 % similar 1-Tetralol529-33-932 % similar (S)-(+)-1,2,3,4-Tetrahydro-1-naphthol53732-47-132 % similar 1-Methyl-1,2,3,4-tetrahydroisoquinoline4965-09-731 % similar 1,2,3,4-Tetrahydro-1-naphthoic acid1914-65-431 % similar (+)-1,2,3,4-Tetrahydronaphthalene-1-carboxylic acid23357-47-331 % similar

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

Elsewhere

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