[email protected]
CAS 1228829-54-6 2-Methyl-4-nitrophenylboronic acid molecular structure lightbox
CAS RN: 1228829-54-6

2-Methyl-4-nitrophenylboronic acid

Product Availability

Choose a grade to view its available package options.

4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251012 100mg In stock Shanghai, Tianjin Inquiry
Batchno.20260626 1g In stock Tianjin, Chengdu Inquiry
Batchno.20250918 250mg In stock Shanghai, Tianjin Inquiry
Batchno.20251003 5g In stock Shanghai Inquiry
  • Product code: SSC-026534
GET A QUOTE
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, 0.25g, 1g
  • Available purity: ≥97%
  • Inventory rows with stock: 5
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 1228829-54-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 2 In Stock Hong Kong Inquiry
0.25g ≥97% 2 In Stock Hong Kong Inquiry
1g ≥97% 2 In Stock Beijing Inquiry
0.1g -- 1 In Stock Hong Kong Inquiry
0.25g -- 1 In Stock Hong Kong Inquiry
1g -- 0 Out of Stock Shenzhen Inquiry

1228829-54-6 / (2-methyl-4-nitrophenyl)boronic acid

Standard CAS: 1228829-54-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1228829-54-6
Multi CAS
No
Molecular Formula
C7H8BNO4
Molecular Weight
180.960000
Exact Mass
181.054638
SMILES
B(C1=C(C=C(C=C1)[N+](=O)[O-])C)(O)O
InChI
InChI=1S/C7H8BNO4/c1-5-4-6(9(12)13)2-3-7(5)8(10)11/h2-4,10-11H,1H3
InChIKey
MTRNMFMWHXCMFQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
47.66
TPSA
83.6

LogP / Solubility

WLOGP
-0.42
MLOGP
-0.37
XLogP3
-0.42
Consensus LogP
-0.4
Log S (ESOL)
-0.91
Class (ESOL)
Very soluble
Log S (Ali)
-0.74
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.73
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.12

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

Customers Also Viewed

Get In Touch

Contact Us