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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞95% | 0 Out of Stock | Shenzhen | Inquiry |
1174029-29-8 / 4-bromo-2-fluoroaniline;hydrochloride
4-Bromo-2-fluoroaniline hydrochloride | 4-BROMO-2-FLUOROANILINE HCL | MFCD07778061
Basic Information
CAS
1174029-29-8
Multi CAS
Yes
Molecular Formula
C6H6BrClFN
Molecular Weight
226.470000
Exact Mass
224.935620
SMILES
C1=CC(=C(C=C1Br)F)N.Cl
InChI
InChI=1S/C6H5BrFN.ClH/c7-4-1-2-6(9)5(8)3-4;/h1-3H,9H2;1H
InChIKey
SAIDHIHJVZUPGX-UHFFFAOYSA-N
Synonyms
4-Bromo-2-fluoroaniline hydrochloride
4-BROMO-2-FLUOROANILINE HCL
MFCD07778061
4-bromo-2-fluoroaniline;hydrochloride
Benzenamine, 4-bromo-2-fluoro-, hydrochloride (1:1)
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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