CAS RN: 886501-19-5
4-BROMO-5-CHLORO-2-METHYLPHENYL ISOTHIOCYANATE
- Product code: SSC-200045
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: ≥97%
- 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 | ≥97% | 0 Out of Stock | Hong Kong | Inquiry |
886501-19-5 / 1-bromo-2-chloro-4-isothiocyanato-5-methylbenzene
Basic Information
CAS
886501-19-5
Multi CAS
No
Molecular Formula
C8H5BRCLNS
Molecular Weight
262.550000
Exact Mass
260.901460
InChI
InChI=1S/C8H5BrClNS/c1-5-2-6(9)7(10)3-8(5)11-4-12/h2-3H,1H3
InChIKey
KWMYSOAUHVIFPE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
58.58
TPSA
12.36
LogP / Solubility
WLOGP
4.15
MLOGP
3.66
XLogP3
5
Consensus LogP
4.27
Log S (ESOL)
-4.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.93
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.38
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
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4-BROMO-3-CHLORO-2-FLUOROPHENYL ISOTHIOCYANATE
- CAS RN: 886501-37-7
- Product Code: SSC-200051
