CAS RN: 1378827-15-6
Benzeneacetaldehyde, 2-methyl-α-oxo-, hydrate (1:1)
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.20250108 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1378827-15-6
- Purity/Analytical Methods: >99.0%
1378827-15-6 / 2-(2-methylphenyl)-2-oxoacetaldehyde;hydrate
Basic Information
CAS
1378827-15-6
Multi CAS
No
Molecular Formula
C9H10O3
Molecular Weight
166.170000
Exact Mass
166.062994
SMILES
CC1=CC=CC=C1C(=O)C=O.O
InChI
InChI=1S/C9H8O2.H2O/c1-7-4-2-3-5-8(7)9(11)6-10;/h2-6H,1H3;1H2
InChIKey
IPNJACWZNDEYBZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.19
TPSA
65.64
LogP / Solubility
WLOGP
0.55
MLOGP
0.48
XLogP3
0.55
Consensus LogP
0.53
Log S (ESOL)
-1.46
Class (ESOL)
Soluble
Log S (Ali)
-1.32
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.44
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)
-3.34
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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