CAS RN: 63674-66-8
1-(3-CHLORO-4-METHYLPHENYL)-5-OXOPYRROLIDINE-3-CARBOXYLIC ACID
- Product code: SSC-173402
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 |
63674-66-8 / 1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
Basic Information
CAS
63674-66-8
Multi CAS
Yes
Molecular Formula
C12H12CLNO3
Molecular Weight
253.680000
Exact Mass
253.050571
InChI
InChI=1S/C12H12ClNO3/c1-7-2-3-9(5-10(7)13)14-6-8(12(16)17)4-11(14)15/h2-3,5,8H,4,6H2,1H3,(H,16,17)
InChIKey
MYNNLWVFRWATKE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
64.28
TPSA
57.61
LogP / Solubility
WLOGP
2.09
MLOGP
1.84
XLogP3
1.5
Consensus LogP
1.81
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.28
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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