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CAS 13365-26-9 Dimethyl 3-Nitrophthalate molecular structure lightbox
CAS RN: 13365-26-9

Dimethyl 3-Nitrophthalate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260614 1g / 5g / 25g Out of stock 5-7 business days Inquiry
  • Product code: SSC-040543
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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 13365-26-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Shenzhen Inquiry

13365-26-9 / dimethyl 3-nitrobenzene-1,2-dicarboxylate

Standard CAS: 13365-26-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13365-26-9
Multi CAS
No
Molecular Formula
C10H9NO6
Molecular Weight
239.180000
Exact Mass
239.042987
SMILES
COC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C10H9NO6/c1-16-9(12)6-4-3-5-7(11(14)15)8(6)10(13)17-2/h3-5H,1-2H3
InChIKey
MLQMIKSBTAZNBK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
55.78
TPSA
95.74

LogP / Solubility

WLOGP
1.17
MLOGP
1.03
XLogP3
1.4
Consensus LogP
1.2
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.54
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)
-3.35

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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