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CAS 1245647-80-6 3-(2,3-dihydro-6-hydroxybenzo[b][1,4]dioxin-7-yl)indolin-2-one molecular structure lightbox
CAS RN: 1245647-80-6

3-(2,3-dihydro-6-hydroxybenzo[b][1,4]dioxin-7-yl)indolin-2-one

  • Product code: SSC-028478
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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: 5g
  • 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 1245647-80-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

1245647-80-6 / 3-(6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-dihydroindol-2-one

Standard CAS: 1245647-80-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1245647-80-6
Multi CAS
No
Molecular Formula
C16H13NO4
Molecular Weight
283.280000
Exact Mass
283.084458
SMILES
C1COC2=C(O1)C=C(C(=C2)O)C3C4=CC=CC=C4NC3=O
InChI
InChI=1S/C16H13NO4/c18-12-8-14-13(20-5-6-21-14)7-10(12)15-9-3-1-2-4-11(9)17-16(15)19/h1-4,7-8,15,18H,5-6H2,(H,17,19)
InChIKey
OYKAKASLTRZSEN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
76.01
TPSA
67.79

LogP / Solubility

WLOGP
2.25
MLOGP
1.99
XLogP3
1.8
Consensus LogP
2.01
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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