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CAS 100077-51-8 5-Methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline molecular structure lightbox
CAS RN: 100077-51-8

5-Methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline

  • Product code: SSC-000353
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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: ＞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 100077-51-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

100077-51-8 / 5-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline

5-Methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline | 100077-51-8 | 1,3-Dioxolo[4,5-g]isoquinoline, 5,6,7,8-tetrahydro-5-methyl-

Standard CAS: 100077-51-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
100077-51-8
Multi CAS
No
Molecular Formula
C11H13NO2
Molecular Weight
191.230000
Exact Mass
191.094629
SMILES
CC1C2=CC3=C(C=C2CCN1)OCO3
InChI
InChI=1S/C11H13NO2/c1-7-9-5-11-10(13-6-14-11)4-8(9)2-3-12-7/h4-5,7,12H,2-3,6H2,1H3
InChIKey
NJEYVXBUGJBTBC-UHFFFAOYSA-N
Synonyms
5-Methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline 100077-51-8 1,3-Dioxolo[4,5-g]isoquinoline, 5,6,7,8-tetrahydro-5-methyl- MFCD09887062 SCHEMBL12633798

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.45
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.69
TPSA
30.49

LogP / Solubility

WLOGP
1.62
MLOGP
1.43
XLogP3
1.5
Consensus LogP
1.52
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.25
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)
-2.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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