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CAS 117568-27-1 2-nitro-4,5-bis(benzyloxy)phenylacetonitrile molecular structure lightbox
CAS RN: 117568-27-1

2-nitro-4,5-bis(benzyloxy)phenylacetonitrile

  • Product code: SSC-017414
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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 117568-27-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

117568-27-1 / 2-[2-nitro-4,5-bis(phenylmethoxy)phenyl]acetonitrile

2-NITRO-4,5-BIS(BENZYLOXY)PHENYLACETONITRILE | EC 410-970-0 | RefChem:477146

Standard CAS: 117568-27-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
117568-27-1
Multi CAS
No
Molecular Formula
C22H18N2O4
Molecular Weight
374.400000
Exact Mass
374.126657
SMILES
C1=CC=C(C=C1)COC2=C(C=C(C(=C2)CC#N)[N+](=O)[O-])OCC3=CC=CC=C3
InChI
InChI=1S/C22H18N2O4/c23-12-11-19-13-21(27-15-17-7-3-1-4-8-17)22(14-20(19)24(25)26)28-16-18-9-5-2-6-10-18/h1-10,13-14H,11,15-16H2
InChIKey
DPVIYAXAQYTSRV-UHFFFAOYSA-N
Synonyms
2-NITRO-4,5-BIS(BENZYLOXY)PHENYLACETONITRILE EC 410-970-0 RefChem:477146 410-970-0 2-(4,5-Bis(benzyloxy)-2-nitrophenyl)acetonitrile

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
18
Fraction Csp3
0.14
Rotatable bonds
8
H-bond acceptors
5
Molar refractivity
103.96
TPSA
85.39

LogP / Solubility

WLOGP
4.82
MLOGP
4.26
XLogP3
4.3
Consensus LogP
4.46
Log S (ESOL)
-5.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.05
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.58

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

GHS Hazard Statements
H413: May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, and P501

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