CAS RN: 1251014-09-1
4,5,7,8-Tetrahydro-2,3A,6-Triaza-Azulene-1,6-Dicarboxylic Acid 6-Tert-Butyl Ester
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.20250906 | 1mg / 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1251014-09-1
- Purity/Analytical Methods: >99.0%
1251014-09-1 / 7-[(2-methylpropan-2-yl)oxycarbonyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]diazepine-1-carboxylic acid
Basic Information
CAS
1251014-09-1
Multi CAS
No
Molecular Formula
C13H19N3O4
Molecular Weight
281.310000
Exact Mass
281.137556
SMILES
CC(C)(C)OC(=O)N1CCC2=C(N=CN2CC1)C(=O)O
InChI
InChI=1S/C13H19N3O4/c1-13(2,3)20-12(19)15-5-4-9-10(11(17)18)14-8-16(9)7-6-15/h8H,4-7H2,1-3H3,(H,17,18)
InChIKey
NRQFIFUIXXHARO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
5
Fraction Csp3
0.62
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
70.7
TPSA
84.66
LogP / Solubility
WLOGP
1.37
MLOGP
1.22
XLogP3
0.8
Consensus LogP
1.13
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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