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CAS 950857-36-0 Intermediate molecular structure lightbox
CAS RN: 950857-36-0

Intermediate

  • Product code: SSC-210300
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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: 1g
  • 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 950857-36-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

950857-36-0 / 5-iodo-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid

Standard CAS: 950857-36-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
950857-36-0
Multi CAS
No
Molecular Formula
C14F3H9InO3
Molecular Weight
423.120000
Exact Mass
422.957930
InChI
InChI=1S/C14H9F3INO3/c1-7-11(18)6-10(13(21)22)12(20)19(7)9-4-2-3-8(5-9)14(15,16)17/h2-6H,1H3,(H,21,22)
InChIKey
FZFNPLQNLXPFTE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
81.45
TPSA
59.3

LogP / Solubility

WLOGP
3.47
MLOGP
3.08
XLogP3
3.7
Consensus LogP
3.42
Log S (ESOL)
-4.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.53
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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