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CAS 17104-27-7 5-METHYL-7,8-DIHYDRO[1,3]DIOXOLO[4,5-G]ISOQUINOLINE molecular structure lightbox
CAS RN: 17104-27-7

5-METHYL-7,8-DIHYDRO[1,3]DIOXOLO[4,5-G]ISOQUINOLINE

  • Product code: SSC-075346
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 17104-27-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 5 In Stock Shenzhen Inquiry
0.25g >95% 5 In Stock Beijing Inquiry
1g >95% 5 In Stock Beijing Inquiry
5g >95% 3 In Stock Hong Kong Inquiry

17104-27-7 / 5-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline

Standard CAS: 17104-27-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17104-27-7
Multi CAS
No
Molecular Formula
C11H11NO2
Molecular Weight
189.210000
Exact Mass
189.078979
SMILES
CC1=NCCC2=CC3=C(C=C12)OCO3
InChI
InChI=1S/C11H11NO2/c1-7-9-5-11-10(13-6-14-11)4-8(9)2-3-12-7/h4-5H,2-3,6H2,1H3
InChIKey
YLUYJLOJLQVWPT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
H-bond acceptors
3
Molar refractivity
53.35
TPSA
30.82

LogP / Solubility

WLOGP
1.78
MLOGP
1.57
XLogP3
1.5
Consensus LogP
1.62
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.37
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)
-2.61

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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