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CAS 1049637-73-1 methanesulfonic acid (S)-(1-aza-bicyclo[2.2.2]oct-3-yl) ester molecular structure lightbox
CAS RN: 1049637-73-1

methanesulfonic acid (S)-(1-aza-bicyclo[2.2.2]oct-3-yl) ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250911 200mg Out of stock 5-7 business days Inquiry
  • Product code: LINS927248
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1049637-73-1 / [(3S)-1-azabicyclo[2.2.2]octan-3-yl] methanesulfonate

SCHEMBL2342823 | QVEMSVFKCNTWFF-MRVPVSSYSA-N | CCG-38304

Standard CAS: 1049637-73-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1049637-73-1
Multi CAS
No
Molecular Formula
C8H15NO3S
Molecular Weight
205.280000
Exact Mass
205.077265
SMILES
CS(=O)(=O)O[C@@H]1CN2CCC1CC2
InChI
InChI=1S/C8H15NO3S/c1-13(10,11)12-8-6-9-4-2-7(8)3-5-9/h7-8H,2-6H2,1H3/t8-/m1/s1
InChIKey
QVEMSVFKCNTWFF-MRVPVSSYSA-N
Synonyms
SCHEMBL2342823 QVEMSVFKCNTWFF-MRVPVSSYSA-N CCG-38304 (S)-quinuclidin-3-yl methanesulfonate methanesulfonic acid (S)-(1-aza-bicyclo[2.2.2]oct-3-yl)ester

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
48.88
TPSA
46.61

LogP / Solubility

WLOGP
0.06
MLOGP
0.05
XLogP3
0.3
Consensus LogP
0.14
Log S (ESOL)
-1.02
Class (ESOL)
Soluble
Log S (Ali)
-1.28
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.28
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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