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CAS 136310-95-7 Tiotropium EP Impurity C molecular structure lightbox
CAS RN: 136310-95-7

Tiotropium EP Impurity C

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260111 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS136310-95-7
  • Purity/Analytical Methods: >99.0%
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136310-95-7 / [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide

Standard CAS: 136310-95-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136310-95-7
Multi CAS
No
Molecular Formula
C19H22BrNO3S2
Molecular Weight
456.400000
Exact Mass
455.022450
SMILES
C[N+]1([C@@H]2CC(C[C@H]1C=C2)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)C.[Br-]
InChI
InChI=1S/C19H22NO3S2.BrH/c1-20(2)13-7-8-14(20)12-15(11-13)23-18(21)19(22,16-5-3-9-24-16)17-6-4-10-25-17;/h3-10,13-15,22H,11-12H2,1-2H3;1H/q+1;/p-1/t13-,14+,15?;
InChIKey
XEHSFNAAROJFIZ-WQHDNMCPSA-M

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
10
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
99.58
TPSA
46.53

LogP / Solubility

WLOGP
0.14
MLOGP
0.15
XLogP3
0.14
Consensus LogP
0.14
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.22
Class (SILICOS-IT)
Poorly 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)
-5.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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