CAS RN: 1578484-71-5
DZMPUXPPOPFJIG-UHFFFAOYSA-N
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.20250606 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1578484-71-5
- Purity/Analytical Methods: >99.0%
1578484-71-5 / 3-(methoxymethyl)azetidine;4-methylbenzenesulfonic acid
Basic Information
CAS
1578484-71-5
Multi CAS
No
Molecular Formula
C12H19NO4S
Molecular Weight
273.350000
Exact Mass
273.103479
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.COCC1CNC1
InChI
InChI=1S/C7H8O3S.C5H11NO/c1-6-2-4-7(5-3-6)11(8,9)10;1-7-4-5-2-6-3-5/h2-5H,1H3,(H,8,9,10);5-6H,2-4H2,1H3
InChIKey
DZMPUXPPOPFJIG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
69.23
TPSA
75.63
LogP / Solubility
WLOGP
1.09
MLOGP
0.97
XLogP3
1.09
Consensus LogP
1.05
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
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)
-3.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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