[email protected]
CAS 22700-62-5 4-(4-BROMOPHENYLAZO)-N,N-DIETHYLANILINE molecular structure lightbox
CAS RN: 22700-62-5

4-(4-BROMOPHENYLAZO)-N,N-DIETHYLANILINE

  • Product code: SSC-110715
GET A QUOTE
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
Request Bulk Quote

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 22700-62-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

22700-62-5 / 4-[(4-bromophenyl)diazenyl]-N,N-diethylaniline

Standard CAS: 22700-62-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22700-62-5
Multi CAS
No
Molecular Formula
C16H18BrN3
Molecular Weight
332.240000
Exact Mass
331.068410
SMILES
CCN(CC)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)Br
InChI
InChI=1S/C16H18BrN3/c1-3-20(4-2)16-11-9-15(10-12-16)19-18-14-7-5-13(17)6-8-14/h5-12H,3-4H2,1-2H3
InChIKey
LDBYWLHTEGDQDL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
88.32
TPSA
27.96

LogP / Solubility

WLOGP
5.71
MLOGP
5.04
XLogP3
5.2
Consensus LogP
5.32
Log S (ESOL)
-5.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.16
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
No
Log Kp (skin permeation)
-0.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Customers Also Viewed

Get In Touch

Contact Us