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CAS 42855-00-5 4,5-Dimethoxy-2-nitrobenzyl carbonochloridate molecular structure lightbox
CAS RN: 42855-00-5

4,5-Dimethoxy-2-nitrobenzyl carbonochloridate

Product Availability

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260529 1g In stock Inquiry
Batchno.20250805 250mg In stock Inquiry
  • Product code: SSC-151134
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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: 5g
  • 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 42855-00-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Hong Kong Inquiry

42855-00-5 / (4,5-dimethoxy-2-nitrophenyl)methyl carbonochloridate

Standard CAS: 42855-00-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
42855-00-5
Multi CAS
No
Molecular Formula
C10H10CLNO6
Molecular Weight
275.640000
Exact Mass
275.019665
InChI
InChI=1S/C10H10ClNO6/c1-16-8-3-6(5-18-10(11)13)7(12(14)15)4-9(8)17-2/h3-4H,5H2,1-2H3
InChIKey
RWWPKIOWBQFXEE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
6
Molar refractivity
62.24
TPSA
87.9

LogP / Solubility

WLOGP
2.49
MLOGP
2.2
XLogP3
2.4
Consensus LogP
2.36
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.12
Class (SILICOS-IT)
Slightly 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)
-2.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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