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CAS 69048-70-0 dimethyl 4-nitroisophthalate molecular structure lightbox
CAS RN: 69048-70-0

dimethyl 4-nitroisophthalate

  • Product code: SSC-178684
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >97%
  • Inventory rows with stock: 8
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 69048-70-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g -- 5 In Stock Hong Kong Inquiry
0.1g >97% 5 In Stock Beijing Inquiry
0.25g >97% 5 In Stock Shanghai Inquiry
1g -- 5 In Stock Shenzhen Inquiry
5g >97% 5 In Stock Hong Kong Inquiry
0.25g -- 1 In Stock Hong Kong Inquiry
1g >97% 1 In Stock Beijing Inquiry
5g -- 1 In Stock Shenzhen Inquiry

69048-70-0 / dimethyl 4-nitrobenzene-1,3-dicarboxylate

Standard CAS: 69048-70-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
69048-70-0
Multi CAS
No
Molecular Formula
C10H9NO6
Molecular Weight
239.180000
Exact Mass
239.042987
InChI
InChI=1S/C10H9NO6/c1-16-9(12)6-3-4-8(11(14)15)7(5-6)10(13)17-2/h3-5H,1-2H3
InChIKey
IFGRLSNABSJUIU-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
1.5
Consensus LogP
1.23
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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