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CAS 1095544-81-2 1-bromo-2-fluoro-4,5-dimethoxybenzene molecular structure lightbox
CAS RN: 1095544-81-2

1-bromo-2-fluoro-4,5-dimethoxybenzene

  • Product code: SSC-010926
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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 1095544-81-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1095544-81-2 / 1-bromo-2-fluoro-4,5-dimethoxybenzene

1-bromo-2-fluoro-4,5-dimethoxybenzene | 4-Bromo-5-fluoro-1,2-dimethoxybenzene | MFCD17237566

Standard CAS: 1095544-81-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1095544-81-2
Multi CAS
No
Molecular Formula
C8H8BrFO2
Molecular Weight
235.050000
Exact Mass
233.969170
SMILES
COC1=CC(=C(C=C1OC)Br)F
InChI
InChI=1S/C8H8BrFO2/c1-11-7-3-5(9)6(10)4-8(7)12-2/h3-4H,1-2H3
InChIKey
AGGGNHIRTLQXSD-UHFFFAOYSA-N
Synonyms
1-bromo-2-fluoro-4,5-dimethoxybenzene 4-Bromo-5-fluoro-1,2-dimethoxybenzene MFCD17237566 1-Bromo-2-fluoro-4,5-dimethoxy-benzene SCHEMBL4573417

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
47.2
TPSA
18.46

LogP / Solubility

WLOGP
2.61
MLOGP
2.3
XLogP3
2.7
Consensus LogP
2.54
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.3

Drug-likeness / Medicinal Chemistry

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

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