CAS RN: 597545-18-1
Benzene, 4-bromo-2-isothiocyanato-1-methyl- (9CI)
- Product code: SSC-168289
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 |
597545-18-1 / 4-bromo-2-isothiocyanato-1-methylbenzene
Basic Information
CAS
597545-18-1
Multi CAS
No
Molecular Formula
BC8H6RnS
Molecular Weight
228.110000
Exact Mass
226.940430
InChI
InChI=1S/C8H6BrNS/c1-6-2-3-7(9)4-8(6)10-5-11/h2-4H,1H3
InChIKey
HNSJTLHUJVEKDQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
53.57
TPSA
12.36
LogP / Solubility
WLOGP
3.49
MLOGP
3.08
XLogP3
4.4
Consensus LogP
3.66
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.95
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly 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)
-1.63
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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