CAS RN: 1600342-90-2
5-bromo-4-fluoro-1-N-methylbenzene-1,2-diamine
- Product code: SSC-068021
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1600342-90-2 / 4-bromo-5-fluoro-2-N-methylbenzene-1,2-diamine
Basic Information
CAS
1600342-90-2
Multi CAS
No
Molecular Formula
C7H8BrFN2
Molecular Weight
219.050000
Exact Mass
217.985490
SMILES
CNC1=CC(=C(C=C1N)F)Br
InChI
InChI=1S/C7H8BrFN2/c1-11-7-2-4(8)5(9)3-6(7)10/h2-3,11H,10H2,1H3
InChIKey
IKSDDPCSFJLJBD-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
2
Molar refractivity
48.06
TPSA
38.05
LogP / Solubility
WLOGP
2.21
MLOGP
1.95
XLogP3
2
Consensus LogP
2.05
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
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)
-2.49
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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