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: 1g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
76387-79-6 / 2-(phenylmethoxycarbonylamino)propanedioic acid
Basic Information
CAS
76387-79-6
Multi CAS
Yes
Molecular Formula
C11H11NO6
Molecular Weight
253.210000
Exact Mass
253.058637
InChI
InChI=1S/C11H11NO6/c13-9(14)8(10(15)16)12-11(17)18-6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,17)(H,13,14)(H,15,16)
InChIKey
ZWVXUZYECNAQFP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
58.82
TPSA
112.93
LogP / Solubility
WLOGP
0.45
MLOGP
0.4
XLogP3
0.8
Consensus LogP
0.55
Log S (ESOL)
-1.61
Class (ESOL)
Soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.28
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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