[email protected]
CAS 1251000-20-0 tert-butyl 2-bromo-5H,6H,7H,8H,9H-imidazo[1,2-a][1,4]diazepine-8-carboxylate molecular structure lightbox
CAS RN: 1251000-20-0

tert-butyl 2-bromo-5H,6H,7H,8H,9H-imidazo[1,2-a][1,4]diazepine-8-carboxylate

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250329 100mg / 500mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1251000-20-0
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1251000-20-0 / tert-butyl 2-bromo-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxylate

Standard CAS: 1251000-20-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1251000-20-0
Multi CAS
No
Molecular Formula
C12H18BrN3O2
Molecular Weight
316.190000
Exact Mass
315.058240
SMILES
CC(C)(C)OC(=O)N1CCCN2C=C(N=C2C1)Br
InChI
InChI=1S/C12H18BrN3O2/c1-12(2,3)18-11(17)16-6-4-5-15-7-9(13)14-10(15)8-16/h7H,4-6,8H2,1-3H3
InChIKey
SKLYANWIAXJMDS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
71.19
TPSA
47.36

LogP / Solubility

WLOGP
2.79
MLOGP
2.47
XLogP3
1.8
Consensus LogP
2.35
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.67

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