CAS RN: 1228307-80-9
1,2-Pyrrolidinedicarboxylic acid, 3-methyl-, 1-(9H-fluoren-9-ylmethyl) ester, (2S,3S)-
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock1 grade group
- Product code: SSC-026372
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1228307-80-9 / (2S,3S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-methylpyrrolidine-2-carboxylic acid
Basic Information
CAS
1228307-80-9
Multi CAS
No
Molecular Formula
C21H21NO4
Molecular Weight
351.400000
Exact Mass
351.147058
SMILES
C[C@H]1CCN([C@@H]1C(=O)O)C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI
InChI=1S/C21H21NO4/c1-13-10-11-22(19(13)20(23)24)21(25)26-12-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,13,18-19H,10-12H2,1H3,(H,23,24)/t13-,19-/m0/s1
InChIKey
YLOIPWYYPLYLFH-DJJJIMSYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
96.98
TPSA
66.84
LogP / Solubility
WLOGP
3.73
MLOGP
3.3
XLogP3
3.8
Consensus LogP
3.61
Log S (ESOL)
-4.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.4
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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