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 |
1000574-11-7 / 1-bromo-2,3-dichloro-4-isothiocyanatobenzene
4-Bromo-2,3-dichlorophenyl isothiocyanate | 1000574-11-7 | 1-bromo-2,3-dichloro-4-isothiocyanatobenzene
Basic Information
CAS
1000574-11-7
Multi CAS
No
Molecular Formula
C7H2BrCl2NS
Molecular Weight
282.970000
Exact Mass
280.846840
SMILES
C1=CC(=C(C(=C1N=C=S)Cl)Cl)Br
InChI
InChI=1S/C7H2BrCl2NS/c8-4-1-2-5(11-3-12)7(10)6(4)9/h1-2H
InChIKey
WBGAXNJGLJECIJ-UHFFFAOYSA-N
Synonyms
4-Bromo-2,3-dichlorophenyl isothiocyanate
1000574-11-7
1-bromo-2,3-dichloro-4-isothiocyanatobenzene
MFCD09878190
AKOS037653012
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
58.85
TPSA
12.36
LogP / Solubility
WLOGP
4.49
MLOGP
3.96
XLogP3
5.3
Consensus LogP
4.58
Log S (ESOL)
-4.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.35
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)
-1.26
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
