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CAS 31748-44-4 1-METHYL-1H-INDAZOLE-3-CARBONITRILE molecular structure lightbox
CAS RN: 31748-44-4

1-METHYL-1H-INDAZOLE-3-CARBONITRILE

  • Product code: SSC-137180
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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 31748-44-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

31748-44-4 / 1-methylindazole-3-carbonitrile

Standard CAS: 31748-44-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
31748-44-4
Multi CAS
Yes
Molecular Formula
C9H7N3
Molecular Weight
157.170000
Exact Mass
157.063997
InChI
InChI=1S/C9H7N3/c1-12-9-5-3-2-4-7(9)8(6-10)11-12/h2-5H,1H3
InChIKey
XXPCFXLOLXYNRI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.11
H-bond acceptors
3
Molar refractivity
45.43
TPSA
41.61

LogP / Solubility

WLOGP
1.44
MLOGP
1.27
XLogP3
1.6
Consensus LogP
1.44
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.88
Class (SILICOS-IT)
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)
-2.65

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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