CAS RN: 1250998-08-3
3-Hydroxymethyl-4,5,7,8-Tetrahydro-1,2,3A,6-Tetraaza-Azulene-6-Carboxylic Acid 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.20250525 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1250998-08-3
- Purity/Analytical Methods: >99.0%
1250998-08-3 / tert-butyl 3-(hydroxymethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate
Basic Information
CAS
1250998-08-3
Multi CAS
No
Molecular Formula
C12H20N4O3
Molecular Weight
268.310000
Exact Mass
268.153541
SMILES
CC(C)(C)OC(=O)N1CCC2=NN=C(N2CC1)CO
InChI
InChI=1S/C12H20N4O3/c1-12(2,3)19-11(18)15-5-4-9-13-14-10(8-17)16(9)7-6-15/h17H,4-8H2,1-3H3
InChIKey
HLQJVHQCQPXTAJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
1
Molar refractivity
67.46
TPSA
80.48
LogP / Solubility
WLOGP
0.56
MLOGP
0.5
XLogP3
-0.5
Consensus LogP
0.19
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.99
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.96
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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