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CAS 20825-89-2 3,4-DIHYDRO-2H-1,5-BENZODIOXEPINE-7-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 20825-89-2

3,4-DIHYDRO-2H-1,5-BENZODIOXEPINE-7-CARBOXYLIC ACID

  • Product code: SSC-097938
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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: ＞97%
  • 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 20825-89-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

20825-89-2 / 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic acid

Standard CAS: 20825-89-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20825-89-2
Multi CAS
No
Molecular Formula
C10H10O4
Molecular Weight
194.180000
Exact Mass
194.057909
SMILES
C1COC2=C(C=C(C=C2)C(=O)O)OC1
InChI
InChI=1S/C10H10O4/c11-10(12)7-2-3-8-9(6-7)14-5-1-4-13-8/h2-3,6H,1,4-5H2,(H,11,12)
InChIKey
MQSSBVLREFSMDP-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
49.01
TPSA
55.76

LogP / Solubility

WLOGP
1.55
MLOGP
1.36
XLogP3
0.7
Consensus LogP
1.2
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.33
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)
-2.81

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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