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CAS 108310-38-9 4-broMo-2-fluoro-5-Methoxyaniline HCl molecular structure lightbox
CAS RN: 108310-38-9

4-broMo-2-fluoro-5-Methoxyaniline HCl

  • Product code: SSC-009649
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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: ＞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 108310-38-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

108310-38-9 / 4-bromo-2-fluoro-5-methoxyaniline

4-Bromo-2-fluoro-5-methoxyaniline | Benzenamine, 4-bromo-2-fluoro-5-methoxy- | MFCD22199648

Standard CAS: 108310-38-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
108310-38-9
Multi CAS
No
Molecular Formula
C7H7BrFNO
Molecular Weight
220.040000
Exact Mass
218.969500
SMILES
COC1=C(C=C(C(=C1)N)F)Br
InChI
InChI=1S/C7H7BrFNO/c1-11-7-3-6(10)5(9)2-4(7)8/h2-3H,10H2,1H3
InChIKey
JGQVADKRUVUCGR-UHFFFAOYSA-N
Synonyms
4-Bromo-2-fluoro-5-methoxyaniline Benzenamine, 4-bromo-2-fluoro-5-methoxy- MFCD22199648 SCHEMBL3708440 JGQVADKRUVUCGR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.06
TPSA
35.25

LogP / Solubility

WLOGP
2.18
MLOGP
1.92
XLogP3
2
Consensus LogP
2.03
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
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)
-2.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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