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CAS 730950-98-8 3-(2,5-DIMETHYL-1-PROPYL-1H-PYRROL-3-YL)-3-OXOPROPANENITRILE molecular structure lightbox
CAS RN: 730950-98-8

3-(2,5-DIMETHYL-1-PROPYL-1H-PYRROL-3-YL)-3-OXOPROPANENITRILE

  • Product code: SSC-182533
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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 730950-98-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

730950-98-8 / 3-(2,5-dimethyl-1-propylpyrrol-3-yl)-3-oxopropanenitrile

Standard CAS: 730950-98-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
730950-98-8
Multi CAS
No
Molecular Formula
C12H16N2O
Molecular Weight
204.270000
Exact Mass
204.126263
InChI
InChI=1S/C12H16N2O/c1-4-7-14-9(2)8-11(10(14)3)12(15)5-6-13/h8H,4-5,7H2,1-3H3
InChIKey
PCNZGXWCIJSMEC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
58.76
TPSA
45.79

LogP / Solubility

WLOGP
2.61
MLOGP
2.3
XLogP3
1.9
Consensus LogP
2.27
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
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)
-2.11

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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