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 | Beijing | Inquiry |
23163-92-0 / 1-chloro-4-isothiocyanato-2-methylbenzene
Basic Information
CAS
23163-92-0
Multi CAS
No
Molecular Formula
C8H6ClNS
Molecular Weight
183.660000
Exact Mass
182.990948
SMILES
CC1=C(C=CC(=C1)N=C=S)Cl
InChI
InChI=1S/C8H6ClNS/c1-6-4-7(10-5-11)2-3-8(6)9/h2-4H,1H3
InChIKey
UNEGWYFKUFWKAZ-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
50.88
TPSA
12.36
LogP / Solubility
WLOGP
3.38
MLOGP
2.97
XLogP3
4.9
Consensus LogP
3.75
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
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)
-1.44
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
Customers Also Viewed
-
(3-bromo-1H-1,2,4-triazol-5-yl)methanol(SALTDATA: HBr)
- CAS RN: 23164-67-2
- Product Code: SSC-112708
-
-
2-CHLORO-5-(TRIFLUOROMETHYL)PHENYL ISOTHIOCYANATE
- CAS RN: 23165-49-3
- Product Code: SSC-112716
-
-
-
