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CAS 696647-92-4 1-SEC-BUTYL-5-OXO-3-PYRROLIDINECARBOXYLIC ACID molecular structure lightbox
CAS RN: 696647-92-4

1-SEC-BUTYL-5-OXO-3-PYRROLIDINECARBOXYLIC ACID

  • Product code: SSC-179389
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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, 1g, 5g, 10g, 25g
  • Available purity: >97%
  • Inventory rows with stock: 5
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 696647-92-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 1 In Stock Shanghai Inquiry
0.25g >97% 1 In Stock Shanghai Inquiry
1g >97% 1 In Stock Hong Kong Inquiry
5g >97% 1 In Stock Beijing Inquiry
10g >97% 1 In Stock Hong Kong Inquiry
25g >97% 0 Out of Stock Shanghai Inquiry

696647-92-4 / 1-butan-2-yl-5-oxopyrrolidine-3-carboxylic acid

Standard CAS: 696647-92-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
696647-92-4
Multi CAS
No
Molecular Formula
C9H15NO3
Molecular Weight
185.220000
Exact Mass
185.105193
InChI
InChI=1S/C9H15NO3/c1-3-6(2)10-5-7(9(12)13)4-8(10)11/h6-7H,3-5H2,1-2H3,(H,12,13)
InChIKey
HHAITVSZLBIGMQ-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
47.21
TPSA
57.61

LogP / Solubility

WLOGP
0.72
MLOGP
0.63
XLogP3
0.3
Consensus LogP
0.55
Log S (ESOL)
-1.24
Class (ESOL)
Soluble
Log S (Ali)
-1.6
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.82
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)
-3.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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