![CAS 1251000-44-8 3-Formyl-5,6,8,9-Tetrahydro-Imidazo[1,2-A][1,4]Diazepine-7-Carboxylic Acid Tert-Butyl Ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1251000-44-8.gif)
CAS RN: 1251000-44-8
3-Formyl-5,6,8,9-Tetrahydro-Imidazo[1,2-A][1,4]Diazepine-7-Carboxylic Acid Tert-Butyl Ester
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251102 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1251000-44-8
- Purity/Analytical Methods: >99.0%
1251000-44-8 / tert-butyl 3-formyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxylate
Basic Information
CAS
1251000-44-8
Multi CAS
No
Molecular Formula
C13H19N3O3
Molecular Weight
265.310000
Exact Mass
265.142641
SMILES
CC(C)(C)OC(=O)N1CCC2=NC=C(N2CC1)C=O
InChI
InChI=1S/C13H19N3O3/c1-13(2,3)19-12(18)15-5-4-11-14-8-10(9-17)16(11)7-6-15/h8-9H,4-7H2,1-3H3
InChIKey
JILQEJQCJIJDDT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.62
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
69.13
TPSA
64.43
LogP / Solubility
WLOGP
1.49
MLOGP
1.32
XLogP3
0.7
Consensus LogP
1.17
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.74
Class (SILICOS-IT)
Moderately 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)
-3.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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