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CAS 107023-66-5 N-Cyanomethyl-N-methyl-4-nitroaniline molecular structure lightbox
CAS RN: 107023-66-5

N-Cyanomethyl-N-methyl-4-nitroaniline

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250922 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-008492
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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: ＞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 107023-66-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞95% 0 Out of Stock Hong Kong Inquiry

107023-66-5 / 2-(N-methyl-4-nitroanilino)acetonitrile

N-Cyanomethyl-N-methyl-4-nitroaniline | RefChem:829512 | 679-638-2

Standard CAS: 107023-66-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
107023-66-5
Multi CAS
No
Molecular Formula
C9H9N3O2
Molecular Weight
191.190000
Exact Mass
191.069477
SMILES
CN(CC#N)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C9H9N3O2/c1-11(7-6-10)8-2-4-9(5-3-8)12(13)14/h2-5H,7H2,1H3
InChIKey
DJOYTAUERRJRAT-UHFFFAOYSA-N
Synonyms
N-Cyanomethyl-N-methyl-4-nitroaniline RefChem:829512 679-638-2 2-(Methyl(4-nitrophenyl)amino)acetonitrile 2-(N-methyl-4-nitroanilino)acetonitrile

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
51.98
TPSA
70.17

LogP / Solubility

WLOGP
1.55
MLOGP
1.37
XLogP3
2.1
Consensus LogP
1.67
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
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)
-2.78

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

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