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CAS 2643-07-4 4-[(2-Chloroethyl)ethylamino]-benzaldehyde molecular structure lightbox
CAS RN: 2643-07-4

4-[(2-Chloroethyl)ethylamino]-benzaldehyde

  • Product code: SSC-124168
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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: 1g
  • 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 2643-07-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

2643-07-4 / 4-[2-chloroethyl(ethyl)amino]benzaldehyde

Standard CAS: 2643-07-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2643-07-4
Multi CAS
No
Molecular Formula
C11H14ClNO
Molecular Weight
211.690000
Exact Mass
211.076392
SMILES
CCN(CCCl)C1=CC=C(C=C1)C=O
InChI
InChI=1S/C11H14ClNO/c1-2-13(8-7-12)11-5-3-10(9-14)4-6-11/h3-6,9H,2,7-8H2,1H3
InChIKey
MFUFJCIFNHFEDW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
60.44
TPSA
20.31

LogP / Solubility

WLOGP
2.56
MLOGP
2.26
XLogP3
2.5
Consensus LogP
2.44
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
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)
-2.19

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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