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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
13709-05-2 / 3-(methoxymethoxy)benzaldehyde
Basic Information
CAS
13709-05-2
Multi CAS
No
Molecular Formula
C9H10O3
Molecular Weight
166.170000
Exact Mass
166.062994
SMILES
COCOC1=CC=CC(=C1)C=O
InChI
InChI=1S/C9H10O3/c1-11-7-12-9-4-2-3-8(5-9)6-10/h2-6H,7H2,1H3
InChIKey
JAFJNSQISURLCX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
44.33
TPSA
35.53
LogP / Solubility
WLOGP
1.48
MLOGP
1.3
XLogP3
1.3
Consensus LogP
1.36
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.45
Class (SILICOS-IT)
Moderately 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)
-2.68
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
