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CAS 98816-40-1 AKOS PAO-1153 molecular structure lightbox
CAS RN: 98816-40-1

AKOS PAO-1153

  • Product code: SSC-212843
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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: 5g
  • 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 98816-40-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

98816-40-1 / 5-(2-methylpropyl)-1H-pyrazole

Standard CAS: 98816-40-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
98816-40-1
Multi CAS
No
Molecular Formula
C7H12N2
Molecular Weight
124.180000
Exact Mass
124.100048
InChI
InChI=1S/C7H12N2/c1-6(2)5-7-3-4-8-9-7/h3-4,6H,5H2,1-2H3,(H,8,9)
InChIKey
KLQAJWMVWOATSI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
37.13
TPSA
28.68

LogP / Solubility

WLOGP
1.61
MLOGP
1.41
XLogP3
1.8
Consensus LogP
1.61
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-1.74
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.04
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)
-2.34

Drug-likeness / Medicinal Chemistry

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

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