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CAS 270262-89-0 4-[(4-METHYLPHENYL)THIO]-3-NITROBENZALDEHYDE molecular structure lightbox
CAS RN: 270262-89-0

4-[(4-METHYLPHENYL)THIO]-3-NITROBENZALDEHYDE

  • Product code: SSC-125620
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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: 5g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 270262-89-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞95% 0 Out of Stock Shenzhen Inquiry

270262-89-0 / 4-(4-methylphenyl)sulfanyl-3-nitrobenzaldehyde

Standard CAS: 270262-89-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
270262-89-0
Multi CAS
No
Molecular Formula
C14H11NO3S
Molecular Weight
273.310000
Exact Mass
273.045964
SMILES
CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C=O)[N+](=O)[O-]
InChI
InChI=1S/C14H11NO3S/c1-10-2-5-12(6-3-10)19-14-7-4-11(9-16)8-13(14)15(17)18/h2-9H,1H3
InChIKey
PISSEQSHPLGJCY-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
73.79
TPSA
60.21

LogP / Solubility

WLOGP
3.87
MLOGP
3.41
XLogP3
3.7
Consensus LogP
3.66
Log S (ESOL)
-4.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.13
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)
-1.64

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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