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CAS 17952-87-3 2,3,4,9-tetrahydro-6-methoxy-1H-pyrido[3,4-b]indol-1-one molecular structure lightbox
CAS RN: 17952-87-3

2,3,4,9-tetrahydro-6-methoxy-1H-pyrido[3,4-b]indol-1-one

  • Product code: SSC-079959
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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: ＞97%
  • 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 17952-87-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

17952-87-3 / 6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one

Standard CAS: 17952-87-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17952-87-3
Multi CAS
No
Molecular Formula
C12H12N2O2
Molecular Weight
216.240000
Exact Mass
216.089878
SMILES
COC1=CC2=C(C=C1)NC3=C2CCNC3=O
InChI
InChI=1S/C12H12N2O2/c1-16-7-2-3-10-9(6-7)8-4-5-13-12(15)11(8)14-10/h2-3,6,14H,4-5H2,1H3,(H,13,15)
InChIKey
PWARHDUWOJUADN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
60.89
TPSA
54.12

LogP / Solubility

WLOGP
1.46
MLOGP
1.29
XLogP3
1.7
Consensus LogP
1.48
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.4
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)
-3

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501

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