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CAS 177476-75-4 BENZONITRILE, 3-METHOXY-4-NITRO- molecular structure lightbox
CAS RN: 177476-75-4

BENZONITRILE, 3-METHOXY-4-NITRO-

  • Product code: SSC-077587
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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: 5g
  • 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 177476-75-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

177476-75-4 / 3-methoxy-4-nitrobenzonitrile

Standard CAS: 177476-75-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
177476-75-4
Multi CAS
No
Molecular Formula
C8H6N2O3
Molecular Weight
178.140000
Exact Mass
178.037842
SMILES
COC1=C(C=CC(=C1)C#N)[N+](=O)[O-]
InChI
InChI=1S/C8H6N2O3/c1-13-8-4-6(5-9)2-3-7(8)10(11)12/h2-4H,1H3
InChIKey
LCBUSDDLYBHQFA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
44.36
TPSA
76.16

LogP / Solubility

WLOGP
1.48
MLOGP
1.3
XLogP3
1.4
Consensus LogP
1.39
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.09
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
Class (SILICOS-IT)
Moderately 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)
-2.76

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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