CAS RN: 845546-16-9
1-(CYCLOPROPYLMETHYL)-5-OXOPYRROLIDINE-3-CARBOXYLIC ACID
- Product code: SSC-192082
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: 0.1g, 0.25g, 5g, 1g
- Available purity: >97%
- Inventory rows with stock: 4
- 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.
845546-16-9 / 1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxylic acid
Basic Information
CAS
845546-16-9
Multi CAS
No
Molecular Formula
C9H13NO3
Molecular Weight
183.200000
Exact Mass
183.089543
InChI
InChI=1S/C9H13NO3/c11-8-3-7(9(12)13)5-10(8)4-6-1-2-6/h6-7H,1-5H2,(H,12,13)
InChIKey
ZYOBEVSXRVFHEX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.78
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.05
TPSA
57.61
LogP / Solubility
WLOGP
0.33
MLOGP
0.29
XLogP3
-0.3
Consensus LogP
0.11
Log S (ESOL)
-0.99
Class (ESOL)
Very soluble
Log S (Ali)
-1.3
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.48
Class (SILICOS-IT)
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)
-3.6
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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