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CAS 114-49-8 Scopolamine hydrobromide molecular structure lightbox
CAS RN: 114-49-8

Scopolamine hydrobromide

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5 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250703 100g In stock Shandong Inquiry
Batchno.20260317 1g In stock Shanghai, Guangdong, Chongqing, Hebei Inquiry
Batchno.20250804 25g In stock Shanghai, Shandong Inquiry
Batchno.20260612 5g In stock Shanghai, Shandong, Guangdong, Chongqing Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260219 25mg In stock Shanghai, Shandong, Hebei Inquiry
  • Product code: starshine_CAS114-49-8
  • Purity/Analytical Methods: >99.0%
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114-49-8 / [(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate;hydrobromide

DTXSID60858963 | 9-Methyl-3-oxa-9-azatricyclo(3.3.1.02,4)nonan-7-yl tropate | 9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl tropate

Standard CAS: 114-49-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
114-49-8
Multi CAS
Yes
Molecular Formula
C17H22BrNO4
Molecular Weight
384.300000
Exact Mass
383.073220
SMILES
CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4.Br
InChI
InChI=1S/C17H21NO4.BrH/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;/h2-6,11-16,19H,7-9H2,1H3;1H/t11?,12-,13-,14+,15-,16+;/m1./s1
InChIKey
WTGQALLALWYDJH-WYHSTMEOSA-N
Synonyms
DTXSID60858963 9-Methyl-3-oxa-9-azatricyclo(3.3.1.02,4)nonan-7-yl tropate 9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl tropate RefChem:1075018 DTXCID90196688

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
89.7
TPSA
62.3

LogP / Solubility

WLOGP
1.5
MLOGP
1.34
XLogP3
1.5
Consensus LogP
1.45
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4

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
7.5

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