CAS RN: 1219802-12-6
Methyl 2-Hydroxybenzoate–d4
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.20250924 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1219802-12-6
- Purity/Analytical Methods: >99.0%
1219802-12-6 / methyl 2,3,4,5-tetradeuterio-6-hydroxybenzoate
Basic Information
CAS
1219802-12-6
Multi CAS
No
Molecular Formula
C8H8O3
Molecular Weight
156.170000
Exact Mass
156.072451
SMILES
[2H]C1=C(C(=C(C(=C1[2H])C(=O)OC)O)[2H])[2H]
InChI
InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3/i2D,3D,4D,5D
InChIKey
OSWPMRLSEDHDFF-QFFDRWTDSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
39.45
TPSA
46.53
LogP / Solubility
WLOGP
1.18
MLOGP
1.03
XLogP3
2.3
Consensus LogP
1.5
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-1.66
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.75
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)
-2.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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