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CAS 5729-06-6 N-BENZYL-2-NITROANILINE molecular structure lightbox
CAS RN: 5729-06-6

N-BENZYL-2-NITROANILINE

Product Availability

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250710 1g In stock Shanghai Inquiry
Batchno.20250115 250mg In stock Shanghai, Shandong Inquiry
Batchno.20251220 5g Out of stock 5-7 business days Inquiry
  • Product code: SSC-165387
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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, 1g, 5g, 0.25g
  • Available purity: ≥95%
  • 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 5729-06-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 5 In Stock Shenzhen Inquiry
1g ≥95% 5 In Stock Beijing Inquiry
5g ≥95% 5 In Stock Shanghai Inquiry
0.25g ≥95% 4 In Stock Beijing Inquiry

5729-06-6 / N-benzyl-2-nitroaniline

Standard CAS: 5729-06-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
5729-06-6
Multi CAS
No
Molecular Formula
C13H12N2O2
Molecular Weight
228.250000
Exact Mass
228.089878
InChI
InChI=1S/C13H12N2O2/c16-15(17)13-9-5-4-8-12(13)14-10-11-6-2-1-3-7-11/h1-9,14H,10H2
InChIKey
LAOUKNRSKBRAMQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
66.87
TPSA
55.17

LogP / Solubility

WLOGP
3.21
MLOGP
2.83
XLogP3
3.7
Consensus LogP
3.25
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.84

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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