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CAS 1216757-55-9 rac Rasagiline-13C3 Mesylate molecular structure lightbox
CAS RN: 1216757-55-9

rac Rasagiline-13C3 Mesylate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250605 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1216757-55-9
  • Purity/Analytical Methods: >99.0%
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1216757-55-9 / methanesulfonic acid;N-(1,2,3-13C3)prop-2-ynyl-2,3-dihydro-1H-inden-1-amine

Standard CAS: 1216757-55-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1216757-55-9
Multi CAS
No
Molecular Formula
C13H17NO3S
Molecular Weight
270.320000
Exact Mass
270.102979
SMILES
CS(=O)(=O)O.[13CH]#[13C][13CH2]NC1CCC2=CC=CC=C12
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)/i1+1,2+1,9+1;
InChIKey
JDBJJCWRXSVHOQ-IZHPGBHVSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
71.81
TPSA
66.4

LogP / Solubility

WLOGP
1.4
MLOGP
1.24
XLogP3
1.4
Consensus LogP
1.35
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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