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CAS 4547-02-8 BENZP-DINITRIDE-THIO-KETONE molecular structure lightbox
CAS RN: 4547-02-8

BENZP-DINITRIDE-THIO-KETONE

Product Availability

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251214 100g Out of stock Inquiry
Batchno.20250125 1g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250116 25g In stock Tianjin Inquiry
Batchno.20250210 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS4547-02-8
  • Purity/Analytical Methods: >99.0%
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4547-02-8 / 7-chloro-5-phenyl-1,3-dihydro-1,4-benzodiazepine-2-thione

Standard CAS: 4547-02-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
4547-02-8
Multi CAS
No
Molecular Formula
C15H11CLN2S
Molecular Weight
286.800000
Exact Mass
286.033147
InChI
InChI=1S/C15H11ClN2S/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
InChIKey
ULILTJWAJZIROM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
84.62
TPSA
24.39

LogP / Solubility

WLOGP
3.93
MLOGP
3.47
XLogP3
3.5
Consensus LogP
3.63
Log S (ESOL)
-4.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.91
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)
-1.68

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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