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 | Shenzhen | Inquiry |
1805104-36-2 / 3-bromo-2-chloro-5-cyanobenzoic acid
Basic Information
CAS
1805104-36-2
Multi CAS
No
Molecular Formula
C8H3BrClNO2
Molecular Weight
260.470000
Exact Mass
258.903570
SMILES
C1=C(C=C(C(=C1C(=O)O)Cl)Br)C#N
InChI
InChI=1S/C8H3BrClNO2/c9-6-2-4(3-11)1-5(7(6)10)8(12)13/h1-2H,(H,12,13)
InChIKey
GFJPXHWGNUTVHN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.83
TPSA
61.09
LogP / Solubility
WLOGP
2.67
MLOGP
2.36
XLogP3
2.5
Consensus LogP
2.51
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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5-Bromo-2,3-difluorobenzenesulfonyl chloride
- CAS RN: 1805119-83-8
- Product Code: SSC-081345
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