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CAS 112033-47-3 N-cyclopropyl-4-nitroaniline molecular structure lightbox
CAS RN: 112033-47-3

N-cyclopropyl-4-nitroaniline

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250619 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: SSC-012559
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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 112033-47-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

112033-47-3 / N-cyclopropyl-4-nitroaniline

N-cyclopropyl-4-nitroaniline | MFCD11122421 | N-cyclopropyl-4-nitro-aniline

Standard CAS: 112033-47-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
112033-47-3
Multi CAS
No
Molecular Formula
C9H10N2O2
Molecular Weight
178.190000
Exact Mass
178.074228
SMILES
C1CC1NC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C9H10N2O2/c12-11(13)9-5-3-8(4-6-9)10-7-1-2-7/h3-7,10H,1-2H2
InChIKey
VTJZKYAGHWZYQC-UHFFFAOYSA-N
Synonyms
N-cyclopropyl-4-nitroaniline MFCD11122421 N-cyclopropyl-4-nitro-aniline SCHEMBL7711892 N-Cyclopropyl-4-nitrobenzenamine

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.74
TPSA
55.17

LogP / Solubility

WLOGP
2.17
MLOGP
1.91
XLogP3
2.6
Consensus LogP
2.23
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
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)
-2.27

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

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