CAS RN: 63245-28-3
N-(2,6-Diethylphenylcarbamoylmethyl)iminodiacetic Acid
- Product code: SSC-172864
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: ≥99%
- 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 | ≥99% | 0 Out of Stock | Shenzhen | Inquiry |
63245-28-3 / 2-[carboxymethyl-[2-(2,6-diethylanilino)-2-oxoethyl]amino]acetic acid
Basic Information
CAS
63245-28-3
Multi CAS
Yes
Molecular Formula
C16H22N2O5
Molecular Weight
322.360000
Exact Mass
322.152872
InChI
InChI=1S/C16H22N2O5/c1-3-11-6-5-7-12(4-2)16(11)17-13(19)8-18(9-14(20)21)10-15(22)23/h5-7H,3-4,8-10H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)
InChIKey
WNIDXAKKFOKNEF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
3
Molar refractivity
85.54
TPSA
106.94
LogP / Solubility
WLOGP
1.22
MLOGP
1.09
XLogP3
-1.2
Consensus LogP
0.37
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
