CAS RN: 77255-26-6
2-(4-Bromophenyl)cyclopropanecarboxylic acid
- Product code: SSC-186734
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: 0.25g, 1g, 5g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
77255-26-6 / 2-(4-bromophenyl)cyclopropane-1-carboxylic acid
Basic Information
CAS
77255-26-6
Multi CAS
No
Molecular Formula
C10H9BRO2
Molecular Weight
241.080000
Exact Mass
239.978590
InChI
InChI=1S/C10H9BrO2/c11-7-3-1-6(2-4-7)8-5-9(8)10(12)13/h1-4,8-9H,5H2,(H,12,13)
InChIKey
DPBUJVBXRABXRH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
52.63
TPSA
37.3
LogP / Solubility
WLOGP
2.64
MLOGP
2.33
XLogP3
2.3
Consensus LogP
2.42
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
Class (SILICOS-IT)
Poorly 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)
-2.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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