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CAS 190789-35-6 9H-Xanthene, 4,5-dibromo-9,9-dimethyl- molecular structure lightbox
CAS RN: 190789-35-6

9H-Xanthene, 4,5-dibromo-9,9-dimethyl-

  • Product code: SSC-089306
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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 190789-35-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

190789-35-6 / 4,5-dibromo-9,9-dimethylxanthene

Standard CAS: 190789-35-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
190789-35-6
Multi CAS
No
Molecular Formula
C15H12Br2O
Molecular Weight
368.060000
Exact Mass
367.923440
SMILES
CC1(C2=C(C(=CC=C2)Br)OC3=C1C=CC=C3Br)C
InChI
InChI=1S/C15H12Br2O/c1-15(2)9-5-3-7-11(16)13(9)18-14-10(15)6-4-8-12(14)17/h3-8H,1-2H3
InChIKey
BPRHSTFUDDBCAQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.2
H-bond acceptors
1
Molar refractivity
80.49
TPSA
9.23

LogP / Solubility

WLOGP
5.64
MLOGP
4.99
XLogP3
5.7
Consensus LogP
5.44
Log S (ESOL)
-6.17
Class (ESOL)
Insoluble
Log S (Ali)
-6.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.74
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-0.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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