Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 10g, 5g, 25g, 100g
- Available purity: ≥98%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥98% | 5 In Stock | Hong Kong | Inquiry |
| 10g | ≥98% | 1 In Stock | Shenzhen | Inquiry |
| 5g | ≥98% | 0 Out of Stock | Shenzhen | Inquiry |
| 25g | ≥98% | 0 Out of Stock | Shenzhen | Inquiry |
| 100g | ≥98% | 0 Out of Stock | Beijing | Inquiry |
2131-55-7 / 1-chloro-4-isothiocyanatobenzene
Basic Information
CAS
2131-55-7
Multi CAS
No
Molecular Formula
C7H4ClNS
Molecular Weight
169.630000
Exact Mass
168.975298
SMILES
C1=CC(=CC=C1N=C=S)Cl
InChI
InChI=1S/C7H4ClNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChIKey
MZZVFXMTZTVUFO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
46.14
TPSA
12.36
LogP / Solubility
WLOGP
3.07
MLOGP
2.7
XLogP3
3.9
Consensus LogP
3.22
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
