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161735-79-1 molecular structure
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(1R)-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine; methanesulfonic acid

ChemBase ID: 153295
Molecular Formular: C13H17NO3S
Molecular Mass: 267.34398
Monoisotopic Mass: 267.09291441
SMILES and InChIs

SMILES:
CS(=O)(=O)O.C#CCN[C@@H]1CCc2c1cccc2
Canonical SMILES:
CS(=O)(=O)O.C#CCN[C@@H]1CCc2c1cccc2
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
InChIKey:
JDBJJCWRXSVHOQ-UTONKHPSSA-N

Cite this record

CBID:153295 http://www.chembase.cn/molecule-153295.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R)-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine; methanesulfonic acid
IUPAC Traditional name
methanesulfonic acid; rasagiline
Synonyms
(1R)-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine; methanesulfonic acid
(1R)-2,3-Dihydro-N-2-propyn-1-yl-1H-inden-1-amine Mesylate
(R)-2,3-Dihydro-N-2-propynyl-1-indenamine Mesylate
Agilect
Azilect
Rasagiline Mesylate
(1R)-2,3-Dihydro-N-2-propynl-1H-inden-1-amine methanesulfonate
N-Propargyl-1(R)-aminoindan methanesulfonate
TVP-1012
Rasagiline mesylate
CAS Number
161735-79-1
MDL Number
MFCD08460604
PubChem SID
162247434
PubChem CID
3052775

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3052775 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.6091183  LogD (pH = 7.4) 0.9995979 
Log P 2.303902  Molar Refractivity 54.467 cm3
Polarizability 21.04538 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
H2O: ≥20 mg/mL expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
White to Off-White Solid expand Show data source
white to tan powder expand Show data source
Melting Point
150-152°C expand Show data source
Optical Rotation
[α]/D +15 to +28°, c = 0.6 mg/mL in H2O expand Show data source
Hydrophobicity(logP)
2.524 expand Show data source
Storage Condition
-20°C Freezer expand Show data source
desiccated expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
95% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C12H13N · CH4O3S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - SML0124 external link
Biochem/physiol Actions
Rasagiline mesylate is an irreversible inhibitor of monoamine oxidase selective for MAO type B over type A by a factor of fourteen. It has anti-apoptotic and neuroprotectant activity and has been used as a treatment for Parkinson′s disease.
Toronto Research Chemicals - R126000 external link
Rasagiline is a selective irreversible MAO-B inhibitor. Rasagiline is an Antiparkinsonian agent.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Rabey, J.M., et al.: Clin. Neuropharmacol., 23, 324 (2000)
  • • Glezer, S., et al.: Eur. J. Pharmacol., 472, 173 (2000)
  • • Youdim, M.B.H., et al.: Biochem. Pharmacol., 66, 1635 (2000)
  • • Chen, J.J., et al.: J. Clin. Pharmacol., 45, 878 (2000)
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PATENTS

PATENTS

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INTERNET

INTERNET

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