![CAS 1251014-69-3 1-Hydroxymethyl-6,7-Dihydro-5H,9H-Imidazo[1,5-A][1,4]Diazepine-8-Carboxylic Acid Tert-Butyl Ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1251014-69-3.gif)
CAS RN: 1251014-69-3
1-Hydroxymethyl-6,7-Dihydro-5H,9H-Imidazo[1,5-A][1,4]Diazepine-8-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.20251016 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1251014-69-3
- Purity/Analytical Methods: >99.0%
1251014-69-3 / tert-butyl 1-(hydroxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate
Basic Information
CAS
1251014-69-3
Multi CAS
No
Molecular Formula
C13H21N3O3
Molecular Weight
267.320000
Exact Mass
267.158292
SMILES
CC(C)(C)OC(=O)N1CCCN2C=NC(=C2C1)CO
InChI
InChI=1S/C13H21N3O3/c1-13(2,3)19-12(18)15-5-4-6-16-9-14-10(8-17)11(16)7-15/h9,17H,4-8H2,1-3H3
InChIKey
NHLCFNNJLKGBEP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.69
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
69.41
TPSA
67.59
LogP / Solubility
WLOGP
1.52
MLOGP
1.34
XLogP3
-0.1
Consensus LogP
0.92
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
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)
-3.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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