CAS RN: 2134-91-0
5-CARBOXYVANILLIC ACID
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.20251023 | 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2134-91-0
- Purity/Analytical Methods: >99.0%
2134-91-0 / 4-hydroxy-5-methoxybenzene-1,3-dicarboxylic acid
Basic Information
CAS
2134-91-0
Multi CAS
No
Molecular Formula
C9H8O6
Molecular Weight
212.160000
Exact Mass
212.032088
SMILES
COC1=CC(=CC(=C1O)C(=O)O)C(=O)O
InChI
InChI=1S/C9H8O6/c1-15-6-3-4(8(11)12)2-5(7(6)10)9(13)14/h2-3,10H,1H3,(H,11,12)(H,13,14)
InChIKey
NLSSJYQPZIQJNC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
48.58
TPSA
104.06
LogP / Solubility
WLOGP
0.8
MLOGP
0.7
XLogP3
1.5
Consensus LogP
1
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-1.88
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.06
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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