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CAS 1336963-98-4 3-Bromo-2-fluoro-phenylamine hydrochloride molecular structure lightbox
CAS RN: 1336963-98-4

3-Bromo-2-fluoro-phenylamine hydrochloride

  • Product code: SSC-040620
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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: 5g
  • 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 1336963-98-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1336963-98-4 / 3-bromo-2-fluoroaniline;hydrochloride

Standard CAS: 1336963-98-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1336963-98-4
Multi CAS
No
Molecular Formula
C6H6BrClFN
Molecular Weight
226.470000
Exact Mass
224.935620
SMILES
C1=CC(=C(C(=C1)Br)F)N.Cl
InChI
InChI=1S/C6H5BrFN.ClH/c7-4-2-1-3-5(9)6(4)8;/h1-3H,9H2;1H
InChIKey
NFFOPUUJQIKVTF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
45.76
TPSA
26.02

LogP / Solubility

WLOGP
2.59
MLOGP
2.28
XLogP3
2.59
Consensus LogP
2.49
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.28
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)
-2.26

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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