CAS RN: 887595-92-8
1-(4-AMINO-PHENYL)-AZETIDINE-3-CARBOXYLIC ACID METHYL ESTER
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251106 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS887595-92-8
- Purity/Analytical Methods: >99.0%
887595-92-8 / methyl 1-(4-aminophenyl)azetidine-3-carboxylate
Basic Information
CAS
887595-92-8
Multi CAS
No
Molecular Formula
C11H14N2O2
Molecular Weight
206.240000
Exact Mass
206.105528
InChI
InChI=1S/C11H14N2O2/c1-15-11(14)8-6-13(7-8)10-4-2-9(12)3-5-10/h2-5,8H,6-7,12H2,1H3
InChIKey
DDGWKLRKBZGPLK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
58.57
TPSA
55.56
LogP / Solubility
WLOGP
0.88
MLOGP
0.77
XLogP3
1
Consensus LogP
0.88
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.97
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
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)
-3.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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