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
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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1003709-35-0 / 3,5-dibromo-4-fluoroaniline
3,5-Dibromo-4-fluoroaniline | DTXSID10662810 | RefChem:271594
Basic Information
CAS
1003709-35-0
Multi CAS
No
Molecular Formula
C6H4Br2FN
Molecular Weight
268.910000
Exact Mass
268.867400
SMILES
C1=C(C=C(C(=C1Br)F)Br)N
InChI
InChI=1S/C6H4Br2FN/c7-4-1-3(10)2-5(8)6(4)9/h1-2H,10H2
InChIKey
VJKSFHMDFWEBEI-UHFFFAOYSA-N
Synonyms
3,5-Dibromo-4-fluoroaniline
DTXSID10662810
RefChem:271594
DTXCID60613559
MFCD09835195
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
46.21
TPSA
26.02
LogP / Solubility
WLOGP
2.93
MLOGP
2.59
XLogP3
2.7
Consensus LogP
2.74
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
