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CAS 2798-05-2 4,4′-DIISOTHIOCYANATODIPHENYLMETHANE molecular structure lightbox
CAS RN: 2798-05-2

4,4′-DIISOTHIOCYANATODIPHENYLMETHANE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260421 200mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS2798-05-2
  • Purity/Analytical Methods: >99.0%
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2798-05-2 / 1-isothiocyanato-4-[(4-isothiocyanatophenyl)methyl]benzene

Standard CAS: 2798-05-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2798-05-2
Multi CAS
No
Molecular Formula
C15H10N2S2
Molecular Weight
282.400000
Exact Mass
282.028541
InChI
InChI=1S/C15H10N2S2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h1-8H,9H2
InChIKey
MPNVWXWBSJKVDD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
85.06
TPSA
24.72

LogP / Solubility

WLOGP
4.75
MLOGP
4.19
XLogP3
5.8
Consensus LogP
4.91
Log S (ESOL)
-4.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.91
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.07

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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