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CAS 1352544-12-7 3,7-DibroMonaphthalene-2,6-diyl Diacetate molecular structure lightbox
CAS RN: 1352544-12-7

3,7-DibroMonaphthalene-2,6-diyl Diacetate

  • Product code: SSC-043329
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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: 0.25g, 1g, 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 1352544-12-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1352544-12-7 / (6-acetyloxy-3,7-dibromonaphthalen-2-yl) acetate

Standard CAS: 1352544-12-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1352544-12-7
Multi CAS
No
Molecular Formula
C14H10Br2O4
Molecular Weight
402.030000
Exact Mass
401.892530
SMILES
CC(=O)OC1=CC2=CC(=C(C=C2C=C1Br)OC(=O)C)Br
InChI
InChI=1S/C14H10Br2O4/c1-7(17)19-13-5-9-4-12(16)14(20-8(2)18)6-10(9)3-11(13)15/h3-6H,1-2H3
InChIKey
PCKWRUKNLJIPHU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
10
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
81.97
TPSA
52.6

LogP / Solubility

WLOGP
4.22
MLOGP
3.73
XLogP3
4.1
Consensus LogP
4.02
Log S (ESOL)
-5.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.01
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.18

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
1.5

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