CAS RN: 1289385-98-3
1-(6-Chloro-pyridin-3-ylmethyl)-azetidine-3-carboxylic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251115 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1289385-98-3
- Purity/Analytical Methods: >99.0%
1289385-98-3 / 1-[(6-chloro-3-pyridinyl)methyl]azetidine-3-carboxylic acid
Basic Information
CAS
1289385-98-3
Multi CAS
No
Molecular Formula
C10H11ClN2O2
Molecular Weight
226.660000
Exact Mass
226.050905
SMILES
C1C(CN1CC2=CN=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C10H11ClN2O2/c11-9-2-1-7(3-12-9)4-13-5-8(6-13)10(14)15/h1-3,8H,4-6H2,(H,14,15)
InChIKey
QVULZMWLOGFMHE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.65
TPSA
53.43
LogP / Solubility
WLOGP
1.25
MLOGP
1.1
XLogP3
-1.3
Consensus LogP
0.35
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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