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 | Beijing | Inquiry |
1085430-91-6 / 1-methylpyrrolidine-2-carboxamide
1-methylpyrrolidine-2-carboxamide | rac 1-Methyl-pyrrolidine-2-carboxylic acid amide | MFCD12197400
Basic Information
CAS
1085430-91-6
Multi CAS
No
Molecular Formula
C6H12N2O
Molecular Weight
128.170000
Exact Mass
128.094963
SMILES
CN1CCCC1C(=O)N
InChI
InChI=1S/C6H12N2O/c1-8-4-2-3-5(8)6(7)9/h5H,2-4H2,1H3,(H2,7,9)
InChIKey
IGERQMDMYFFQLC-UHFFFAOYSA-N
Synonyms
1-methylpyrrolidine-2-carboxamide
rac 1-Methyl-pyrrolidine-2-carboxylic acid amide
MFCD12197400
(2R)-1-methylpyrrolidine-2-carboxamide
rac-1-Methyl-pyrrolidine-2-carboxylicacidamide
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
34.85
TPSA
46.33
LogP / Solubility
WLOGP
-0.43
MLOGP
-0.39
XLogP3
-0.3
Consensus LogP
-0.37
Log S (ESOL)
-0.3
Class (ESOL)
Very soluble
Log S (Ali)
-0.3
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.25
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-3.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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