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CAS 22882-43-5 Cyclopropanecarboxylic acid, 2-nitro-, (1R,2R)-rel- (9CI) molecular structure lightbox
CAS RN: 22882-43-5

Cyclopropanecarboxylic acid, 2-nitro-, (1R,2R)-rel- (9CI)

  • Product code: SSC-111376
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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: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 22882-43-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

22882-43-5 / 2-nitrocyclopropane-1-carboxylic acid

Standard CAS: 22882-43-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22882-43-5
Multi CAS
No
Molecular Formula
C4H5NO4
Molecular Weight
131.090000
Exact Mass
131.021858
SMILES
C1C(C1[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C4H5NO4/c6-4(7)2-1-3(2)5(8)9/h2-3H,1H2,(H,6,7)
InChIKey
ZWYGYMZMGJZSMM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
26.53
TPSA
80.44

LogP / Solubility

WLOGP
-0.26
MLOGP
-0.24
XLogP3
-0.3
Consensus LogP
-0.27
Log S (ESOL)
-0.35
Class (ESOL)
Very soluble
Log S (Ali)
-0.44
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.53
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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