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 |
2538-98-9 / 3-methoxy-4-propan-2-yloxybenzaldehyde
Basic Information
CAS
2538-98-9
Multi CAS
No
Molecular Formula
C11H14O3
Molecular Weight
194.230000
Exact Mass
194.094294
SMILES
CC(C)OC1=C(C=C(C=C1)C=O)OC
InChI
InChI=1S/C11H14O3/c1-8(2)14-10-5-4-9(7-12)6-11(10)13-3/h4-8H,1-3H3
InChIKey
BSVXIKDDVDCMIO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
54.15
TPSA
35.53
LogP / Solubility
WLOGP
2.29
MLOGP
2.02
XLogP3
2.1
Consensus LogP
2.14
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.31
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)
-2.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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5-IODO-PYRIDIN-3-YLAMINE
- CAS RN: 25391-66-6
- Product Code: starshine_CAS25391-66-6
- Purity/Analytical method: >99.0%
