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CAS 958649-84-8 1,4-Benzenedicarboxylic acid, 1,4-bis(4-aMino-2-Methylphenyl) ester molecular structure lightbox
CAS RN: 958649-84-8

1,4-Benzenedicarboxylic acid, 1,4-bis(4-aMino-2-Methylphenyl) ester

  • Product code: SSC-211529
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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: 4
  • 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 958649-84-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 5 In Stock Hong Kong Inquiry
0.25g >97% 5 In Stock Shenzhen Inquiry
1g >97% 5 In Stock Shenzhen Inquiry
5g >97% 2 In Stock Shanghai Inquiry

958649-84-8 / bis(4-amino-2-methylphenyl) benzene-1,4-dicarboxylate

Standard CAS: 958649-84-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
958649-84-8
Multi CAS
No
Molecular Formula
C22H20N2O4
Molecular Weight
376.400000
Exact Mass
376.142307
InChI
InChI=1S/C22H20N2O4/c1-13-11-17(23)7-9-19(13)27-21(25)15-3-5-16(6-4-15)22(26)28-20-10-8-18(24)12-14(20)2/h3-12H,23-24H2,1-2H3
InChIKey
XSQRYCPTYSGRJK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
18
Fraction Csp3
0.09
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
107.54
TPSA
104.64

LogP / Solubility

WLOGP
3.91
MLOGP
3.46
XLogP3
4.1
Consensus LogP
3.82
Log S (ESOL)
-4.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.83
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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