![CAS 444344-91-6 “4-(BenzyloxycarbonylaMino)bicyclo[2.2.2]octane-1-carboxyli–cacid” molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/444344-91-6.gif)
CAS RN: 444344-91-6
“4-(BenzyloxycarbonylaMino)bicyclo[2.2.2]octane-1-carboxyli–cacid”
- Product code: SSC-152453
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: >97%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
444344-91-6 / 4-(phenylmethoxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylic acid
Basic Information
CAS
444344-91-6
Multi CAS
No
Molecular Formula
C17H21NO4
Molecular Weight
303.350000
Exact Mass
303.147058
InChI
InChI=1S/C17H21NO4/c19-14(20)16-6-9-17(10-7-16,11-8-16)18-15(21)22-12-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,18,21)(H,19,20)
InChIKey
LFCUXTYUESPPGC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
80.26
TPSA
75.63
LogP / Solubility
WLOGP
3.09
MLOGP
2.73
XLogP3
2.4
Consensus LogP
2.74
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.68
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5
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