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CAS 214894-91-4 2,3-dihydro-1,4-benzodioxine -5-carboxylic acid methyl ester molecular structure lightbox
CAS RN: 214894-91-4

2,3-dihydro-1,4-benzodioxine -5-carboxylic acid methyl ester

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250219 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-103025
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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: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 214894-91-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

214894-91-4 / methyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate

Standard CAS: 214894-91-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
214894-91-4
Multi CAS
No
Molecular Formula
C10H10O4
Molecular Weight
194.180000
Exact Mass
194.057909
SMILES
COC(=O)C1=C2C(=CC=C1)OCCO2
InChI
InChI=1S/C10H10O4/c1-12-10(11)7-3-2-4-8-9(7)14-6-5-13-8/h2-4H,5-6H2,1H3
InChIKey
ZPKXULSJPDNOJY-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
4
Molar refractivity
48.77
TPSA
44.76

LogP / Solubility

WLOGP
1.24
MLOGP
1.09
XLogP3
1.5
Consensus LogP
1.28
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.05
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.08
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)
-3.02

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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