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CAS 115929-59-4 2-Bromo-4-methoxy-6-nitrophenol molecular structure lightbox
CAS RN: 115929-59-4

2-Bromo-4-methoxy-6-nitrophenol

Product Availability

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4 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251001 1g In stock Inquiry
Batchno.20250720 250mg Out of stock Inquiry
Batchno.20251115 25g Out of stock Inquiry
Batchno.20260104 5g In stock Inquiry
  • Product code: SSC-015724
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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: ＞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 115929-59-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

115929-59-4 / 2-bromo-4-methoxy-6-nitrophenol

2-Bromo-4-methoxy-6-nitrophenol | DTXSID80460567 | RefChem:257228

Standard CAS: 115929-59-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
115929-59-4
Multi CAS
No
Molecular Formula
C7H6BrNO4
Molecular Weight
248.030000
Exact Mass
246.948020
SMILES
COC1=CC(=C(C(=C1)Br)O)[N+](=O)[O-]
InChI
InChI=1S/C7H6BrNO4/c1-13-4-2-5(8)7(10)6(3-4)9(11)12/h2-3,10H,1H3
InChIKey
GAVVLRJHVWIDPK-UHFFFAOYSA-N
Synonyms
2-Bromo-4-methoxy-6-nitrophenol DTXSID80460567 RefChem:257228 DTXCID70411386 2-Bromo-4-methoxy-6-nitrobenzenol

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
1
Molar refractivity
49.01
TPSA
72.6

LogP / Solubility

WLOGP
2.07
MLOGP
1.83
XLogP3
2.6
Consensus LogP
2.17
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly 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
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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