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CAS 950596-58-4 2-Amino-4,5-bis(2-methoxyethoxy)benzonitrile molecular structure lightbox
CAS RN: 950596-58-4

2-Amino-4,5-bis(2-methoxyethoxy)benzonitrile

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251222 10g In stock Inquiry
Batchno.20260329 1g In stock Inquiry
Batchno.20251115 25g In stock Inquiry
Batchno.20260214 5g In stock Inquiry
  • Product code: SSC-210243
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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 950596-58-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Hong Kong Inquiry

950596-58-4 / 2-amino-4,5-bis(2-methoxyethoxy)benzonitrile

Standard CAS: 950596-58-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
950596-58-4
Multi CAS
No
Molecular Formula
C13H18N2O4
Molecular Weight
266.290000
Exact Mass
266.126657
InChI
InChI=1S/C13H18N2O4/c1-16-3-5-18-12-7-10(9-14)11(15)8-13(12)19-6-4-17-2/h7-8H,3-6,15H2,1-2H3
InChIKey
XCXKYIJVCWFCLF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
1
Molar refractivity
70.31
TPSA
86.73

LogP / Solubility

WLOGP
1.19
MLOGP
1.06
XLogP3
1.2
Consensus LogP
1.15
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.34
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.5

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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