CAS RN: 180321-18-0
Proline, 4-hydroxy-5-oxo-, methyl ester, trans- (9CI)
- Product code: SSC-080753
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: 0.25g, 0.1g, 1g
- Available purity: ≥95%
- Inventory rows with stock: 3
- 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.
180321-18-0 / methyl (2S,4R)-4-hydroxy-5-oxopyrrolidine-2-carboxylate
Basic Information
CAS
180321-18-0
Multi CAS
No
Molecular Formula
C6H9NO4
Molecular Weight
159.140000
Exact Mass
159.053158
SMILES
COC(=O)[C@@H]1C[C@H](C(=O)N1)O
InChI
InChI=1S/C6H9NO4/c1-11-6(10)3-2-4(8)5(9)7-3/h3-4,8H,2H2,1H3,(H,7,9)/t3-,4+/m0/s1
InChIKey
OKJQBJHYKVHRIS-IUYQGCFVSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
34.57
TPSA
75.63
LogP / Solubility
WLOGP
-1.59
MLOGP
-1.41
XLogP3
-1
Consensus LogP
-1.33
Log S (ESOL)
0.24
Class (ESOL)
Highly soluble
Log S (Ali)
0.28
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.51
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
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)
-4.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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