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CAS 844-24-6 (4-chlorophenyl)[2-chloro-4-(hydroxyimino)-5-methylcyclohexa-2,5-dien-1-ylidene]acetonitrile molecular structure lightbox
CAS RN: 844-24-6

(4-chlorophenyl)[2-chloro-4-(hydroxyimino)-5-methylcyclohexa-2,5-dien-1-ylidene]acetonitrile

  • Product code: SSC-191908
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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 844-24-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

844-24-6 / 2-(2-chloro-4-hydroxyimino-5-methylcyclohexa-2,5-dien-1-ylidene)-2-(4-chlorophenyl)acetonitrile

Standard CAS: 844-24-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
844-24-6
Multi CAS
Yes
Molecular Formula
C15H10CL2N2O
Molecular Weight
305.200000
Exact Mass
304.017018
InChI
InChI=1S/C15H10Cl2N2O/c1-9-6-12(14(17)7-15(9)19-20)13(8-18)10-2-4-11(16)5-3-10/h2-7,20H,1H3
InChIKey
BYRQMRDYXFADRJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.07
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
80.9
TPSA
56.38

LogP / Solubility

WLOGP
4.53
MLOGP
4
XLogP3
3.8
Consensus LogP
4.11
Log S (ESOL)
-4.74
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.52
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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