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CAS 187278-01-9 5-[(4-Bromophenylamino)methylene]-2,2-dimethyl-1,3-dioxane-4,6-dione molecular structure lightbox
CAS RN: 187278-01-9

5-[(4-Bromophenylamino)methylene]-2,2-dimethyl-1,3-dioxane-4,6-dione

  • Product code: SSC-087050
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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: ≥98%
  • 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 187278-01-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Shanghai Inquiry

187278-01-9 / 5-[(4-bromoanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

Standard CAS: 187278-01-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
187278-01-9
Multi CAS
No
Molecular Formula
C13H12BrNO4
Molecular Weight
326.140000
Exact Mass
324.994970
SMILES
CC1(OC(=O)C(=CNC2=CC=C(C=C2)Br)C(=O)O1)C
InChI
InChI=1S/C13H12BrNO4/c1-13(2)18-11(16)10(12(17)19-13)7-15-9-5-3-8(14)4-6-9/h3-7,15H,1-2H3
InChIKey
FPDIFKRDHUXNFJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.23
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
72.11
TPSA
64.63

LogP / Solubility

WLOGP
2.58
MLOGP
2.29
XLogP3
3.1
Consensus LogP
2.66
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.88

Drug-likeness / Medicinal Chemistry

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

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