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 |
1129541-62-3 / 4-(3-bromo-5-fluorophenyl)morpholine
4-(3-BROMO-5-FLUOROPHENYL)MORPHOLINE | 3-Fluoro-5-morpholino-1-bromobenzene | MFCD12546522
Basic Information
CAS
1129541-62-3
Multi CAS
No
Molecular Formula
C10H11BrFNO
Molecular Weight
260.100000
Exact Mass
259.000800
SMILES
C1COCCN1C2=CC(=CC(=C2)Br)F
InChI
InChI=1S/C10H11BrFNO/c11-8-5-9(12)7-10(6-8)13-1-3-14-4-2-13/h5-7H,1-4H2
InChIKey
UHXYWHREXXDPCB-UHFFFAOYSA-N
Synonyms
4-(3-BROMO-5-FLUOROPHENYL)MORPHOLINE
3-Fluoro-5-morpholino-1-bromobenzene
MFCD12546522
4-(3-Bromo-5-fluoro-phenyl)morpholine
SCHEMBL3761215
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
57.13
TPSA
12.47
LogP / Solubility
WLOGP
2.42
MLOGP
2.14
XLogP3
2.5
Consensus LogP
2.35
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
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)
-2.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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