CAS RN: 878671-95-5
1-cyclopropyl-4-isothiocyanatonaphthalene
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260525 | 100g | Out of stock | 5-7 business days | Inquiry |
- Product code: LINC856620
878671-95-5 / 1-cyclopropyl-4-isothiocyanatonaphthalene
Basic Information
CAS
878671-95-5
Multi CAS
No
Molecular Formula
C14H11NS
Molecular Weight
225.310000
Exact Mass
225.061221
InChI
InChI=1S/C14H11NS/c16-9-15-14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6H2
InChIKey
CCPTWMNSFHCZPB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.21
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
70.61
TPSA
12.36
LogP / Solubility
WLOGP
4.45
MLOGP
3.92
XLogP3
5.5
Consensus LogP
4.62
Log S (ESOL)
-4.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.06
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.93
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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