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CAS 106246-33-7 4,4′-Methylenebis(3-chloro-2,6-diethylaniline) molecular structure lightbox
CAS RN: 106246-33-7

4,4′-Methylenebis(3-chloro-2,6-diethylaniline)

  • Product code: SSC-008006
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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: 100g
  • 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 106246-33-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥97% 0 Out of Stock Shenzhen Inquiry

106246-33-7 / 4-[(4-amino-2-chloro-3,5-diethylphenyl)methyl]-3-chloro-2,6-diethylaniline

4,4'-Methylenebis(3-chloro-2,6-diethylaniline) | Benzenamine, 4,4'-methylenebis[3-chloro-2,6-diethyl- | Benzenamine, 4,4'-methylenebis(3-chloro-2,6-diethyl-

Standard CAS: 106246-33-7 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
106246-33-7
Multi CAS
No
Molecular Formula
C21H28Cl2N2
Molecular Weight
379.400000
Exact Mass
378.162954
SMILES
CCC1=CC(=C(C(=C1N)CC)Cl)CC2=C(C(=C(C(=C2)CC)N)CC)Cl
InChI
InChI=1S/C21H28Cl2N2/c1-5-12-9-14(18(22)16(7-3)20(12)24)11-15-10-13(6-2)21(25)17(8-4)19(15)23/h9-10H,5-8,11,24-25H2,1-4H3
InChIKey
VIOMIGLBMQVNLY-UHFFFAOYSA-N
Synonyms
4,4'-Methylenebis(3-chloro-2,6-diethylaniline) Benzenamine, 4,4'-methylenebis[3-chloro-2,6-diethyl- Benzenamine, 4,4'-methylenebis(3-chloro-2,6-diethyl- DTXSID0073031 RefChem:506802

Physical Properties

Physical Description
Pellets or Large Crystals Off-white odorless granules
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
112.05
TPSA
52.04

LogP / Solubility

WLOGP
6
MLOGP
5.3
XLogP3
6.9
Consensus LogP
6.07
Log S (ESOL)
-5.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.82
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.78

Drug-likeness / Medicinal Chemistry

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

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