Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: >95%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
35689-27-1 / 8-methoxynaphthalene-1-carbaldehyde
Basic Information
CAS
35689-27-1
Multi CAS
No
Molecular Formula
C12H10O2
Molecular Weight
186.210000
Exact Mass
186.068080
InChI
InChI=1S/C12H10O2/c1-14-11-7-3-5-9-4-2-6-10(8-13)12(9)11/h2-8H,1H3
InChIKey
YFLPAVAWVYNUBN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
55.89
TPSA
26.3
LogP / Solubility
WLOGP
2.66
MLOGP
2.34
XLogP3
2.6
Consensus LogP
2.53
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.32
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.97
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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