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CAS 85239-46-9 (S)-methyl 1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylate hydroiodide molecular structure lightbox
CAS RN: 85239-46-9

(S)-methyl 1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylate hydroiodide

  • Product code: SSC-193531
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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 85239-46-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

85239-46-9 / methyl (3S)-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylate;hydroiodide

Standard CAS: 85239-46-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
85239-46-9
Multi CAS
Yes
Molecular Formula
C14H15In2O2
Molecular Weight
370.190000
Exact Mass
370.017830
InChI
InChI=1S/C14H14N2O2.HI/c1-8-13-10(7-12(15-8)14(17)18-2)9-5-3-4-6-11(9)16-13;/h3-6,12,16H,7H2,1-2H3;1H/t12-;/m0./s1
InChIKey
GTCPHUQIYFODEP-YDALLXLXSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
85.43
TPSA
54.45

LogP / Solubility

WLOGP
2.69
MLOGP
2.39
XLogP3
2.69
Consensus LogP
2.59
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.42
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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