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 | Beijing | Inquiry |
1000576-72-6 / 2,6-dibromo-4-fluoro-3-methylaniline
2,6-Dibromo-4-fluoro-3-methylaniline | 1000576-72-6 | 2,6-Dibromo-4-fluoro-3-methyl-phenylamine
Basic Information
CAS
1000576-72-6
Multi CAS
No
Molecular Formula
C7H6Br2FN
Molecular Weight
282.940000
Exact Mass
282.883050
SMILES
CC1=C(C(=C(C=C1F)Br)N)Br
InChI
InChI=1S/C7H6Br2FN/c1-3-5(10)2-4(8)7(11)6(3)9/h2H,11H2,1H3
InChIKey
AHLMGMWQLJMGMF-UHFFFAOYSA-N
Synonyms
2,6-Dibromo-4-fluoro-3-methylaniline
1000576-72-6
2,6-Dibromo-4-fluoro-3-methyl-phenylamine
MFCD09800776
SCHEMBL51159
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50.95
TPSA
26.02
LogP / Solubility
WLOGP
3.24
MLOGP
2.86
XLogP3
3.1
Consensus LogP
3.07
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.19
Class (SILICOS-IT)
Slightly 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)
-2.14
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
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