CAS RN: 2227488-62-0
2-Pyrrolidinecarboxamide, N-(2,6-dimethylphenyl)-4-hydroxy-, (2S,4R)-
- Product code: SSC-107532
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 | Shanghai | Inquiry |
2227488-62-0 / (2S,4R)-N-(2,6-dimethylphenyl)-4-hydroxypyrrolidine-2-carboxamide
Basic Information
CAS
2227488-62-0
Multi CAS
No
Molecular Formula
C13H18N2O2
Molecular Weight
234.290000
Exact Mass
234.136828
SMILES
CC1=C(C(=CC=C1)C)NC(=O)[C@@H]2C[C@H](CN2)O
InChI
InChI=1S/C13H18N2O2/c1-8-4-3-5-9(2)12(8)15-13(17)11-6-10(16)7-14-11/h3-5,10-11,14,16H,6-7H2,1-2H3,(H,15,17)/t10-,11+/m1/s1
InChIKey
KGZHLVTUPROHEW-MNOVXSKESA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
66.96
TPSA
61.36
LogP / Solubility
WLOGP
0.96
MLOGP
0.85
XLogP3
1
Consensus LogP
0.94
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.22
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)
-3.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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