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CAS 30936-27-7 4-METHOXY-6-METHYL-7,8-DIHYDRO-[1,3]DIOXOLO[4,5-G]ISOQUINOLIN-6-IUM, IODIDE molecular structure lightbox
CAS RN: 30936-27-7

4-METHOXY-6-METHYL-7,8-DIHYDRO-[1,3]DIOXOLO[4,5-G]ISOQUINOLIN-6-IUM, IODIDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260531 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS30936-27-7
  • Purity/Analytical Methods: >99.0%
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30936-27-7 / 4-methoxy-6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

Standard CAS: 30936-27-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
30936-27-7
Multi CAS
No
Molecular Formula
C12H14InO3
Molecular Weight
347.150000
Exact Mass
347.001840
InChI
InChI=1S/C12H14NO3.HI/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13;/h5-6H,3-4,7H2,1-2H3;1H/q+1;/p-1
InChIKey
NBQXHDRCUOJFQO-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
59.04
TPSA
30.7

LogP / Solubility

WLOGP
-1.95
MLOGP
-1.7
XLogP3
-1.95
Consensus LogP
-1.87
Log S (ESOL)
-0.96
Class (ESOL)
Very soluble
Log S (Ali)
-1
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.41
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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