[email protected]
CAS 186545-76-6 N-Benzylacetamidine (hydrobromide) molecular structure lightbox
CAS RN: 186545-76-6

N-Benzylacetamidine (hydrobromide)

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260306 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS186545-76-6
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

186545-76-6 / N'-benzylethanimidamide;hydrobromide

Standard CAS: 186545-76-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
186545-76-6
Multi CAS
No
Molecular Formula
C9H13BrN2
Molecular Weight
229.120000
Exact Mass
228.026210
SMILES
CC(=NCC1=CC=CC=C1)N.Br
InChI
InChI=1S/C9H12N2.BrH/c1-8(10)11-7-9-5-3-2-4-6-9;/h2-6H,7H2,1H3,(H2,10,11);1H
InChIKey
RUQJDXJQOUUQHG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
57.76
TPSA
38.38

LogP / Solubility

WLOGP
2.14
MLOGP
1.89
XLogP3
2.14
Consensus LogP
2.06
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.17
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)
-2.6

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

Customers Also Viewed

Get In Touch

Contact Us