Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
26577-57-1 / 2-(4-morpholin-4-ylphenyl)acetic acid
Basic Information
CAS
26577-57-1
Multi CAS
No
Molecular Formula
C12H15NO3
Molecular Weight
221.250000
Exact Mass
221.105193
SMILES
C1COCCN1C2=CC=C(C=C2)CC(=O)O
InChI
InChI=1S/C12H15NO3/c14-12(15)9-10-1-3-11(4-2-10)13-5-7-16-8-6-13/h1-4H,5-9H2,(H,14,15)
InChIKey
JCUCSMGLJLRTMT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.81
TPSA
49.77
LogP / Solubility
WLOGP
1.15
MLOGP
1.01
XLogP3
0.8
Consensus LogP
0.99
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
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)
-3.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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