![CAS 185035-28-3 6-formyl-2,3-dihydrobenzo[b][1,4]dioxine-2-carboxylic acid(WXG03141) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/185035-28-3.gif)
CAS RN: 185035-28-3
6-formyl-2,3-dihydrobenzo[b][1,4]dioxine-2-carboxylic acid(WXG03141)
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251204 | 1g | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS185035-28-3
- Purity/Analytical Methods: >99.0%
185035-28-3 / 6-formyl-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
Basic Information
CAS
185035-28-3
Multi CAS
No
Molecular Formula
C10H8O5
Molecular Weight
208.170000
Exact Mass
208.037173
SMILES
C1C(OC2=C(O1)C=C(C=C2)C=O)C(=O)O
InChI
InChI=1S/C10H8O5/c11-4-6-1-2-7-8(3-6)14-5-9(15-7)10(12)13/h1-4,9H,5H2,(H,12,13)
InChIKey
UDFRSCGWTDARFC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
49.38
TPSA
72.83
LogP / Solubility
WLOGP
0.72
MLOGP
0.64
XLogP3
0.9
Consensus LogP
0.75
Log S (ESOL)
-1.75
Class (ESOL)
Soluble
Log S (Ali)
-1.79
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.85
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)
-3.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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