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 | Shenzhen | Inquiry |
875245-69-5 / 5-bromo-4-methoxy-2-methylbenzoic acid
Basic Information
CAS
875245-69-5
Multi CAS
No
Molecular Formula
C9H9BRO3
Molecular Weight
245.070000
Exact Mass
243.973510
InChI
InChI=1S/C9H9BrO3/c1-5-3-8(13-2)7(10)4-6(5)9(11)12/h3-4H,1-2H3,(H,11,12)
InChIKey
ZCAQDNLMTZJPKO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.39
TPSA
46.53
LogP / Solubility
WLOGP
2.46
MLOGP
2.17
XLogP3
2.5
Consensus LogP
2.38
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
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)
-2.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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YIL 781
- CAS RN: 875258-85-8
- Product Code: starshine_CAS875258-85-8
- Purity/Analytical method: >99.0%
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