CAS RN: 138323-07-6
3-Pyridazinecarboxylicacid,hexahydro-,methylester,(3S)-(9CI)
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.20250211 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS138323-07-6
- Purity/Analytical Methods: >99.0%
138323-07-6 / methyl (3S)-diazinane-3-carboxylate
Basic Information
CAS
138323-07-6
Multi CAS
No
Molecular Formula
C6H12N2O2
Molecular Weight
144.170000
Exact Mass
144.089878
SMILES
COC(=O)[C@@H]1CCCNN1
InChI
InChI=1S/C6H12N2O2/c1-10-6(9)5-3-2-4-7-8-5/h5,7-8H,2-4H2,1H3/t5-/m0/s1
InChIKey
GAUFSAOOPHWSRO-YFKPBYRVSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
36.18
TPSA
50.36
LogP / Solubility
WLOGP
-0.58
MLOGP
-0.52
Consensus LogP
-0.37
Log S (ESOL)
-0.3
Class (ESOL)
Very soluble
Log S (Ali)
-0.32
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.23
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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