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CAS 98805-78-8 8-METHOXYPYRIMIDINO[5,4-B]INDOL-4(3H)-ONE molecular structure lightbox
CAS RN: 98805-78-8

8-METHOXYPYRIMIDINO[5,4-B]INDOL-4(3H)-ONE

  • Product code: SSC-212841
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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 98805-78-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

98805-78-8 / 8-methoxy-3,5-dihydropyrimido[5,4-b]indol-4-one

Standard CAS: 98805-78-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
98805-78-8
Multi CAS
No
Molecular Formula
C11H9N3O2
Molecular Weight
215.210000
Exact Mass
215.069477
InChI
InChI=1S/C11H9N3O2/c1-16-6-2-3-8-7(4-6)9-10(14-8)11(15)13-5-12-9/h2-5,14H,1H3,(H,12,13,15)
InChIKey
YYCAQAOZVMBSNP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
13
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
60.77
TPSA
70.77

LogP / Solubility

WLOGP
1.41
MLOGP
1.25
XLogP3
1.1
Consensus LogP
1.25
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
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)
-3.03

Drug-likeness / Medicinal Chemistry

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

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