[email protected]
CAS 1369813-45-5 Benzamide, 2-bromo-5-cyano-N,N-dimethyl- molecular structure lightbox
CAS RN: 1369813-45-5

Benzamide, 2-bromo-5-cyano-N,N-dimethyl-

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260222 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1369813-45-5
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1369813-45-5 / 2-bromo-5-cyano-N,N-dimethylbenzamide

Standard CAS: 1369813-45-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1369813-45-5
Multi CAS
No
Molecular Formula
C10H9BrN2O
Molecular Weight
253.090000
Exact Mass
251.989830
SMILES
CN(C)C(=O)C1=C(C=CC(=C1)C#N)Br
InChI
InChI=1S/C10H9BrN2O/c1-13(2)10(14)8-5-7(6-12)3-4-9(8)11/h3-5H,1-2H3
InChIKey
PQNBCUATHUQGKL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
56.87
TPSA
44.1

LogP / Solubility

WLOGP
2.02
MLOGP
1.79
XLogP3
1.8
Consensus LogP
1.87
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.1
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

Customers Also Viewed

Get In Touch

Contact Us