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CAS 14939-91-4 3-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)ACRYLIC ACID molecular structure lightbox
CAS RN: 14939-91-4

3-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)ACRYLIC ACID

  • Product code: SSC-059419
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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: 0.25g
  • 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 14939-91-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

14939-91-4 / (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid

Standard CAS: 14939-91-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
14939-91-4
Multi CAS
No
Molecular Formula
C11H10O4
Molecular Weight
206.190000
Exact Mass
206.057909
SMILES
C1COC2=C(O1)C=CC(=C2)/C=C/C(=O)O
InChI
InChI=1S/C11H10O4/c12-11(13)4-2-8-1-3-9-10(7-8)15-6-5-14-9/h1-4,7H,5-6H2,(H,12,13)/b4-2+
InChIKey
KPDOZWMLNDDCDJ-DUXPYHPUSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.1
TPSA
55.76

LogP / Solubility

WLOGP
1.56
MLOGP
1.37
XLogP3
2
Consensus LogP
1.64
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
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)
-2.87

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
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501

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