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CAS 1041928-17-9 1,3-Benzenediamine, 4,4′-[1,4-phenylenebis(oxy)]bis- molecular structure lightbox
CAS RN: 1041928-17-9

1,3-Benzenediamine, 4,4′-[1,4-phenylenebis(oxy)]bis-

  • Product code: SSC-005955
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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 1041928-17-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

1041928-17-9 / 4-[4-(2,4-diaminophenoxy)phenoxy]benzene-1,3-diamine

4,4'-[1,4-Phenylenebis(oxy)]bis(benzene-1,3-diamine) | 4,4'-(1,4-Phenylenebis(oxy))bis(benzene-1,3-diamine) | RefChem:506433

Standard CAS: 1041928-17-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1041928-17-9
Multi CAS
No
Molecular Formula
C18H18N4O2
Molecular Weight
322.400000
Exact Mass
322.142976
SMILES
C1=CC(=CC=C1OC2=C(C=C(C=C2)N)N)OC3=C(C=C(C=C3)N)N
InChI
InChI=1S/C18H18N4O2/c19-11-1-7-17(15(21)9-11)23-13-3-5-14(6-4-13)24-18-8-2-12(20)10-16(18)22/h1-10H,19-22H2
InChIKey
MOIKCNRNYNKVGS-UHFFFAOYSA-N
Synonyms
4,4'-[1,4-Phenylenebis(oxy)]bis(benzene-1,3-diamine) 4,4'-(1,4-Phenylenebis(oxy))bis(benzene-1,3-diamine) RefChem:506433 988-677-7 MFCD35317682

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
18
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
4
Molar refractivity
97.12
TPSA
122.54

LogP / Solubility

WLOGP
3.6
MLOGP
3.18
XLogP3
2.3
Consensus LogP
3.03
Log S (ESOL)
-4.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.22
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
No
Log Kp (skin permeation)
-2.13

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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