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CAS 67828-57-3 1-(2-METHOXY-4-NITROPHENYL)PYRROLIDINE molecular structure lightbox
CAS RN: 67828-57-3

1-(2-METHOXY-4-NITROPHENYL)PYRROLIDINE

  • Product code: SSC-177584
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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
  • Available purity: >97%
  • Inventory rows with stock: 4
  • 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 67828-57-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 5 In Stock Shenzhen Inquiry
0.25g >97% 5 In Stock Shenzhen Inquiry
1g >97% 5 In Stock Shanghai Inquiry
5g >97% 5 In Stock Shenzhen Inquiry

67828-57-3 / 1-(2-methoxy-4-nitrophenyl)pyrrolidine

Standard CAS: 67828-57-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
67828-57-3
Multi CAS
Yes
Molecular Formula
C11H14N2O3
Molecular Weight
222.240000
Exact Mass
222.100442
InChI
InChI=1S/C11H14N2O3/c1-16-11-8-9(13(14)15)4-5-10(11)12-6-2-3-7-12/h4-5,8H,2-3,6-7H2,1H3
InChIKey
ULBJILHSWMGASA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
61.1
TPSA
55.61

LogP / Solubility

WLOGP
2.2
MLOGP
1.94
XLogP3
2.3
Consensus LogP
2.15
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.29
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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