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CAS 661489-23-2 (E)-3-(4-Amino-3,5-dimethylphenyl)acrylonitrile Hydrochloride molecular structure lightbox
CAS RN: 661489-23-2

(E)-3-(4-Amino-3,5-dimethylphenyl)acrylonitrile Hydrochloride

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260205 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-175795
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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: ≥95%
  • 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 661489-23-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

661489-23-2 / (E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;hydrochloride

Standard CAS: 661489-23-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
661489-23-2
Multi CAS
Yes
Molecular Formula
C11H13CLN2
Molecular Weight
208.690000
Exact Mass
208.076726
InChI
InChI=1S/C11H12N2.ClH/c1-8-6-10(4-3-5-12)7-9(2)11(8)13;/h3-4,6-7H,13H2,1-2H3;1H/b4-3+;
InChIKey
DHBOHGCHPDMVOD-BJILWQEISA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
62.22
TPSA
49.81

LogP / Solubility

WLOGP
2.84
MLOGP
2.5
XLogP3
2.84
Consensus LogP
2.73
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.97

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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