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CAS 1016-58-6 4,5-Dimethoxy-2-nitrobenzyl Alcohol molecular structure lightbox
CAS RN: 1016-58-6

4,5-Dimethoxy-2-nitrobenzyl Alcohol

Product Availability

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250914 10g Out of stock Inquiry
Batchno.20250708 1g In stock Inquiry
Batchno.20260319 25g In stock Inquiry
Batchno.20250317 5g In stock Inquiry
  • Product code: SSC-002427
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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: 25g
  • 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 1016-58-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥97% 0 Out of Stock Shanghai Inquiry

1016-58-6 / (4,5-dimethoxy-2-nitrophenyl)methanol

6-Nitroveratryl alcohol | 4,5-Dimethoxy-2-nitrobenzenemethanol | EINECS 213-806-4

Standard CAS: 1016-58-6 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
1016-58-6
Multi CAS
Yes
Molecular Formula
C9H11NO5
Molecular Weight
213.190000
Exact Mass
213.063722
SMILES
COC1=C(C=C(C(=C1)CO)[N+](=O)[O-])OC
InChI
InChI=1S/C9H11NO5/c1-14-8-3-6(5-11)7(10(12)13)4-9(8)15-2/h3-4,11H,5H2,1-2H3
InChIKey
WBSCOJBVYHQOFB-UHFFFAOYSA-N
Synonyms
6-Nitroveratryl alcohol 4,5-Dimethoxy-2-nitrobenzenemethanol EINECS 213-806-4 DTXSID50144044 RefChem:544108

Physical Properties

Physical Description
Beige powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
52.12
TPSA
81.83

LogP / Solubility

WLOGP
1.1
MLOGP
0.97
XLogP3
0.8
Consensus LogP
0.96
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-2.11
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
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)
-3.24

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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