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 | Beijing | Inquiry |
78840-04-7 / [3-(hydroxymethyl)-2,5-dimethoxyphenyl]methanol
Basic Information
CAS
78840-04-7
Multi CAS
No
Molecular Formula
C10H14O4
Molecular Weight
198.220000
Exact Mass
198.089209
InChI
InChI=1S/C10H14O4/c1-13-9-3-7(5-11)10(14-2)8(4-9)6-12/h3-4,11-12H,5-6H2,1-2H3
InChIKey
AEZFHUSCRNLFCA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
51.39
TPSA
58.92
LogP / Solubility
WLOGP
0.69
MLOGP
0.61
XLogP3
0.1
Consensus LogP
0.47
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-1.68
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2
Class (SILICOS-IT)
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)
-3.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
4-Butylcyclohexanol (cis- and trans- mixture)
- CAS RN: 70568-60-4
- Product Code: SSC-180322
-
-
-
-
-
