CAS RN: 1289016-31-4
Benzaldehyde, 4-(hydroxymethyl)-2-methyl-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250104 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1289016-31-4
- Purity/Analytical Methods: >99.0%
1289016-31-4 / 4-(hydroxymethyl)-2-methylbenzaldehyde
Basic Information
CAS
1289016-31-4
Multi CAS
No
Molecular Formula
C9H10O2
Molecular Weight
150.170000
Exact Mass
150.068080
SMILES
CC1=C(C=CC(=C1)CO)C=O
InChI
InChI=1S/C9H10O2/c1-7-4-8(5-10)2-3-9(7)6-11/h2-4,6,10H,5H2,1H3
InChIKey
LYIMEMZFYOBXRD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.49
TPSA
37.3
LogP / Solubility
WLOGP
1.3
MLOGP
1.14
XLogP3
0.9
Consensus LogP
1.11
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.96
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)
-2.71
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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