Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 5g, 25g, 0.1g, 0.25g, 10g
- Available purity: >97%
- Inventory rows with stock: 5
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | >97% | 5 In Stock | Beijing | Inquiry |
| 5g | >97% | 5 In Stock | Hong Kong | Inquiry |
| 25g | >97% | 2 In Stock | Shenzhen | Inquiry |
| 0.1g | >97% | 1 In Stock | Hong Kong | Inquiry |
| 0.25g | >97% | 1 In Stock | Shanghai | Inquiry |
| 10g | >97% | 0 Out of Stock | Beijing | Inquiry |
190660-95-8 / methyl 3-(morpholin-4-ylmethyl)benzoate
Basic Information
CAS
190660-95-8
Multi CAS
No
Molecular Formula
C13H17NO3
Molecular Weight
235.280000
Exact Mass
235.120843
SMILES
COC(=O)C1=CC=CC(=C1)CN2CCOCC2
InChI
InChI=1S/C13H17NO3/c1-16-13(15)12-4-2-3-11(9-12)10-14-5-7-17-8-6-14/h2-4,9H,5-8,10H2,1H3
InChIKey
YLFWRCNFZKUNOE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
63.88
TPSA
38.77
LogP / Solubility
WLOGP
1.31
MLOGP
1.15
XLogP3
0.4
Consensus LogP
0.95
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
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)
-3.23
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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