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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
1780144-21-9 / 4-bromo-5-fluoro-2-methoxybenzaldehyde
Basic Information
CAS
1780144-21-9
Multi CAS
No
Molecular Formula
C8H6BrFO2
Molecular Weight
233.030000
Exact Mass
231.953520
SMILES
COC1=CC(=C(C=C1C=O)F)Br
InChI
InChI=1S/C8H6BrFO2/c1-12-8-3-6(9)7(10)2-5(8)4-11/h2-4H,1H3
InChIKey
OJRANRXADNWAEV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
46.04
TPSA
26.3
LogP / Solubility
WLOGP
2.41
MLOGP
2.12
XLogP3
2.1
Consensus LogP
2.21
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
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)
-2.43
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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4-Isoquinolinamine, 6-methoxy-
- CAS RN: 1780189-97-0
- Product Code: starshine_CAS1780189-97-0
- Purity/Analytical method: >99.0%
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