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CAS 114041-16-6 5,6-Dimethoxyisoindole molecular structure lightbox
CAS RN: 114041-16-6

5,6-Dimethoxyisoindole

  • Product code: SSC-013937
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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: 0.1g, 0.25g, 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 114041-16-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 0 Out of Stock Shanghai Inquiry
0.25g >95% 0 Out of Stock Hong Kong Inquiry
1g >95% 0 Out of Stock Beijing Inquiry

114041-16-6 / 5,6-dimethoxy-2,3-dihydro-1H-isoindole

5,6-Dimethoxyisoindoline | 5,6-DIMETHOXY-2,3-DIHYDRO-1H-ISOINDOLE | 1H-Isoindole, 2,3-dihydro-5,6-dimethoxy-

Standard CAS: 114041-16-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
114041-16-6
Multi CAS
Yes
Molecular Formula
C10H13NO2
Molecular Weight
179.220000
Exact Mass
179.094629
SMILES
COC1=C(C=C2CNCC2=C1)OC
InChI
InChI=1S/C10H13NO2/c1-12-9-3-7-5-11-6-8(7)4-10(9)13-2/h3-4,11H,5-6H2,1-2H3
InChIKey
WMIINIMCTOCKNL-UHFFFAOYSA-N
Synonyms
5,6-Dimethoxyisoindoline 5,6-DIMETHOXY-2,3-DIHYDRO-1H-ISOINDOLE 1H-Isoindole, 2,3-dihydro-5,6-dimethoxy- MFCD08234863 SCHEMBL1705264

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
50.09
TPSA
30.49

LogP / Solubility

WLOGP
1.31
MLOGP
1.15
XLogP3
0.8
Consensus LogP
1.09
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.15
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)
-2.89

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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