CAS RN: 924871-41-0
7-METHYL-2,3-DIHYDRO-1,4-BENZODIOXINE-6-CARBOXYLIC ACID
- Product code: SSC-206164
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
924871-41-0 / 7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
Basic Information
CAS
924871-41-0
Multi CAS
No
Molecular Formula
C10H10O4
Molecular Weight
194.180000
Exact Mass
194.057909
InChI
InChI=1S/C10H10O4/c1-6-4-8-9(14-3-2-13-8)5-7(6)10(11)12/h4-5H,2-3H2,1H3,(H,11,12)
InChIKey
VZONDJNDHJLBMY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.13
TPSA
55.76
LogP / Solubility
WLOGP
1.46
MLOGP
1.29
XLogP3
1.5
Consensus LogP
1.42
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.26
Class (SILICOS-IT)
Moderately 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)
-2.86
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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