CAS RN: 175153-55-6
2-CHLORO-4-MORPHOLINOBENZENECARBOXYLIC ACID
- Product code: SSC-076813
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 | Shanghai | Inquiry |
175153-55-6 / 2-chloro-4-morpholin-4-ylbenzoic acid
Basic Information
CAS
175153-55-6
Multi CAS
No
Molecular Formula
C11H12ClNO3
Molecular Weight
241.670000
Exact Mass
241.050571
SMILES
C1COCCN1C2=CC(=C(C=C2)C(=O)O)Cl
InChI
InChI=1S/C11H12ClNO3/c12-10-7-8(1-2-9(10)11(14)15)13-3-5-16-6-4-13/h1-2,7H,3-6H2,(H,14,15)
InChIKey
AJCOZBPUPGTLME-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.44
TPSA
49.77
LogP / Solubility
WLOGP
1.87
MLOGP
1.65
XLogP3
2
Consensus LogP
1.84
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
Class (SILICOS-IT)
Poorly 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)
-2.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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