![CAS 2742661-04-5 3-(Bromomethyl)bicyclo[1.1.1]pentane-1-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2742661-04-5.gif)
CAS RN: 2742661-04-5
3-(Bromomethyl)bicyclo[1.1.1]pentane-1-carboxylic acid
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-126742
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: >95%
- 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.
2742661-04-5 / 3-(bromomethyl)bicyclo[1.1.1]pentane-1-carboxylic acid
Basic Information
CAS
2742661-04-5
Multi CAS
No
Molecular Formula
C7H9BRO2
Molecular Weight
205.050000
Exact Mass
203.978590
InChI
InChI=1S/C7H9BrO2/c8-4-6-1-7(2-6,3-6)5(9)10/h1-4H2,(H,9,10)
InChIKey
NXRRNEOXMJIEBD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.86
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
40.15
TPSA
37.3
LogP / Solubility
WLOGP
1.64
MLOGP
1.44
XLogP3
1.1
Consensus LogP
1.39
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
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)
-2.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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