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CAS 1414860-36-8 3-Oxa-6-aza-bicyclo[3.1.1]heptane tosylate molecular structure lightbox
CAS RN: 1414860-36-8

3-Oxa-6-aza-bicyclo[3.1.1]heptane tosylate

  • Product code: SSC-051771
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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 1414860-36-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1414860-36-8 / 4-methylbenzenesulfonic acid;3-oxa-6-azabicyclo[3.1.1]heptane

Standard CAS: 1414860-36-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1414860-36-8
Multi CAS
No
Molecular Formula
C12H17NO4S
Molecular Weight
271.330000
Exact Mass
271.087829
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.C1C2COCC1N2
InChI
InChI=1S/C7H8O3S.C5H9NO/c1-6-2-4-7(5-3-6)11(8,9)10;1-4-2-7-3-5(1)6-4/h2-5H,1H3,(H,8,9,10);4-6H,1-3H2
InChIKey
LNDVYWDVZUQJSB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
67.14
TPSA
75.63

LogP / Solubility

WLOGP
0.99
MLOGP
0.88
XLogP3
0.99
Consensus LogP
0.95
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.36
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.67

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
5

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