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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
25294-65-9 / 3-(4-bromophenyl)prop-2-ynoic acid
Basic Information
CAS
25294-65-9
Multi CAS
No
Molecular Formula
C9H5BrO2
Molecular Weight
225.040000
Exact Mass
223.947290
SMILES
C1=CC(=CC=C1C#CC(=O)O)Br
InChI
InChI=1S/C9H5BrO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,(H,11,12)
InChIKey
GZFOMZGALYVQDX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
48.66
TPSA
37.3
LogP / Solubility
WLOGP
1.89
MLOGP
1.66
XLogP3
2.7
Consensus LogP
2.08
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
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)
-2.75
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
1.5
