CAS RN: 1251017-49-8
5-Hydroxymethyl-5,6-Dihydro-4H,8H-1,3A,7-Triaza-Azulene-7-Carboxylic Acid Tert-Butyl Ester(WX140186)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260518 | 1mg / 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1251017-49-8
- Purity/Analytical Methods: >99.0%
1251017-49-8 / tert-butyl 6-(hydroxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxylate
Basic Information
CAS
1251017-49-8
Multi CAS
No
Molecular Formula
C13H21N3O3
Molecular Weight
267.320000
Exact Mass
267.158292
SMILES
CC(C)(C)OC(=O)N1CC(CN2C=CN=C2C1)CO
InChI
InChI=1S/C13H21N3O3/c1-13(2,3)19-12(18)16-7-10(9-17)6-15-5-4-14-11(15)8-16/h4-5,10,17H,6-9H2,1-3H3
InChIKey
IAKIPYUZTQEURV-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
69.45
TPSA
67.59
LogP / Solubility
WLOGP
1.24
MLOGP
1.1
Consensus LogP
0.78
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
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)
-3.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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