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CAS 27508-87-8 1,5-DIMETHOXY-3-METHYL-2-NITROBENZENE molecular structure lightbox
CAS RN: 27508-87-8

1,5-DIMETHOXY-3-METHYL-2-NITROBENZENE

  • Product code: SSC-126951
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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 27508-87-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

27508-87-8 / 1,5-dimethoxy-3-methyl-2-nitrobenzene

Standard CAS: 27508-87-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
27508-87-8
Multi CAS
No
Molecular Formula
C9H11NO4
Molecular Weight
197.190000
Exact Mass
197.068808
InChI
InChI=1S/C9H11NO4/c1-6-4-7(13-2)5-8(14-3)9(6)10(11)12/h4-5H,1-3H3
InChIKey
GRNKAWLLLBFVTO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
50.94
TPSA
61.6

LogP / Solubility

WLOGP
1.92
MLOGP
1.69
XLogP3
2.1
Consensus LogP
1.9
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
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)
-2.56

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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