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CAS 6106-46-3 Scopolamine Methyl Nitrate molecular structure lightbox
CAS RN: 6106-46-3

Scopolamine Methyl Nitrate

  • Product code: SSC-169820
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 6106-46-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

6106-46-3 / [(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate nitrate

Standard CAS: 6106-46-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6106-46-3
Multi CAS
Yes
Molecular Formula
C18H24N2O7
Molecular Weight
380.400000
Exact Mass
380.158351
InChI
InChI=1S/C18H24NO4.NO3/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11;2-1(3)4/h3-7,12-17,20H,8-10H2,1-2H3;/q+1;-1/t12?,13-,14-,15+,16-,17+;/m1./s1
InChIKey
BSQIVYOSLFLSGE-OZVSTBQFSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
94.09
TPSA
125.26

LogP / Solubility

WLOGP
0.82
MLOGP
0.75
XLogP3
0.82
Consensus LogP
0.8
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.3
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.46

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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