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CAS 1236409-69-0 1-(4-NITROPHENYL)CYCLOBUTANECARBONITRILE molecular structure lightbox
CAS RN: 1236409-69-0

1-(4-NITROPHENYL)CYCLOBUTANECARBONITRILE

  • Product code: SSC-027396
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >97%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1236409-69-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 5 In Stock Shenzhen Inquiry
0.25g >97% 5 In Stock Hong Kong Inquiry
1g >97% 5 In Stock Shenzhen Inquiry
5g >97% 5 In Stock Shanghai Inquiry

1236409-69-0 / 1-(4-nitrophenyl)cyclobutane-1-carbonitrile

Standard CAS: 1236409-69-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1236409-69-0
Multi CAS
No
Molecular Formula
C11H10N2O2
Molecular Weight
202.210000
Exact Mass
202.074228
SMILES
C1CC(C1)(C#N)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C11H10N2O2/c12-8-11(6-1-7-11)9-2-4-10(5-3-9)13(14)15/h2-5H,1,6-7H2
InChIKey
JHOHTGSVQASAEI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
54.24
TPSA
66.93

LogP / Solubility

WLOGP
2.54
MLOGP
2.24
XLogP3
2.3
Consensus LogP
2.36
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.32
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)
-2.15

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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