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CAS 1427360-03-9 4-Bromo-5-fluoro-2-methoxy-benzonitrile molecular structure lightbox
CAS RN: 1427360-03-9

4-Bromo-5-fluoro-2-methoxy-benzonitrile

  • Product code: SSC-053625
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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
  • Available purity: ＞97%
  • 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 1427360-03-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Beijing Inquiry

1427360-03-9 / 4-bromo-5-fluoro-2-methoxybenzonitrile

Standard CAS: 1427360-03-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1427360-03-9
Multi CAS
No
Molecular Formula
C8H5BrFNO
Molecular Weight
230.030000
Exact Mass
228.953850
SMILES
COC1=CC(=C(C=C1C#N)F)Br
InChI
InChI=1S/C8H5BrFNO/c1-12-8-3-6(9)7(10)2-5(8)4-11/h2-3H,1H3
InChIKey
MTPHGRBYHYORPO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
45.37
TPSA
33.02

LogP / Solubility

WLOGP
2.47
MLOGP
2.18
XLogP3
2.4
Consensus LogP
2.35
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.32
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)
-2.37

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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