![CAS 156329-61-2 3-bromobicyclo[1.1.1]pentane-1-carbonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/156329-61-2.gif)
CAS RN: 156329-61-2
3-bromobicyclo[1.1.1]pentane-1-carbonitrile
- Product code: SSC-065334
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: 0.05g, 0.1g, 0.25g, 1g
- 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.
156329-61-2 / 3-bromobicyclo[1.1.1]pentane-1-carbonitrile
Basic Information
CAS
156329-61-2
Multi CAS
No
Molecular Formula
C6H6BrN
Molecular Weight
172.020000
Exact Mass
170.968360
SMILES
C1C2(CC1(C2)Br)C#N
InChI
InChI=1S/C6H6BrN/c7-6-1-5(2-6,3-6)4-8/h1-3H2
InChIKey
LJILZYCLVKHVJE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.83
H-bond acceptors
1
Molar refractivity
33.55
TPSA
23.79
LogP / Solubility
WLOGP
1.83
MLOGP
1.6
XLogP3
1
Consensus LogP
1.48
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.3
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)
-2.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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