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CAS 1159978-70-7 3,7-DibroMochroMone molecular structure lightbox
CAS RN: 1159978-70-7

3,7-DibroMochroMone

  • Product code: SSC-016000
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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 1159978-70-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1159978-70-7 / 3,7-dibromochromen-4-one

3,7-Dibromochromone | RefChem:487680 | 663-695-5

Standard CAS: 1159978-70-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1159978-70-7
Multi CAS
Yes
Molecular Formula
C9H4Br2O2
Molecular Weight
303.930000
Exact Mass
303.855760
SMILES
C1=CC2=C(C=C1Br)OC=C(C2=O)Br
InChI
InChI=1S/C9H4Br2O2/c10-5-1-2-6-8(3-5)13-4-7(11)9(6)12/h1-4H
InChIKey
VRJRKKZNBPQORR-UHFFFAOYSA-N
Synonyms
3,7-Dibromochromone RefChem:487680 663-695-5 3,7-dibromo-4h-chromen-4-one 3,7-DIBROMOCHROMEN-4-ONE

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
10
H-bond acceptors
2
Molar refractivity
57.88
TPSA
30.21

LogP / Solubility

WLOGP
3.32
MLOGP
2.93
XLogP3
3.1
Consensus LogP
3.12
Log S (ESOL)
-4.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.39
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
No
Log Kp (skin permeation)
-2.22

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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