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CAS 355022-17-2 4-(ISOPROPYLAMINO)-3-NITROBENZONITRILE molecular structure lightbox
CAS RN: 355022-17-2

4-(ISOPROPYLAMINO)-3-NITROBENZONITRILE

  • Product code: SSC-142535
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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: 25g
  • 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 355022-17-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Beijing Inquiry

355022-17-2 / 3-nitro-4-(propan-2-ylamino)benzonitrile

Standard CAS: 355022-17-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
355022-17-2
Multi CAS
No
Molecular Formula
C10H11N3O2
Molecular Weight
205.210000
Exact Mass
205.085127
InChI
InChI=1S/C10H11N3O2/c1-7(2)12-9-4-3-8(6-11)5-10(9)13(14)15/h3-5,7,12H,1-2H3
InChIKey
UMTOOOMUGFVLDX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
56.57
TPSA
78.96

LogP / Solubility

WLOGP
2.29
MLOGP
2.01
XLogP3
2.9
Consensus LogP
2.4
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.25
Class (SILICOS-IT)
Poorly 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)
-2.35

Drug-likeness / Medicinal Chemistry

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

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