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CAS 1427022-89-6 1-(pyrimidin-2-yl)cyclopropane-1-carboxylic acid molecular structure lightbox
CAS RN: 1427022-89-6

1-(pyrimidin-2-yl)cyclopropane-1-carboxylic acid

  • Product code: SSC-053522
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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 1427022-89-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1427022-89-6 / 1-pyrimidin-2-ylcyclopropane-1-carboxylic acid

Standard CAS: 1427022-89-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1427022-89-6
Multi CAS
No
Molecular Formula
C8H8N2O2
Molecular Weight
164.160000
Exact Mass
164.058578
SMILES
C1CC1(C2=NC=CC=N2)C(=O)O
InChI
InChI=1S/C8H8N2O2/c11-7(12)8(2-3-8)6-9-4-1-5-10-6/h1,4-5H,2-3H2,(H,11,12)
InChIKey
OMNPYYRVZCQDLE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
40.58
TPSA
63.08

LogP / Solubility

WLOGP
0.59
MLOGP
0.52
Consensus LogP
0.37
Log S (ESOL)
-1.47
Class (ESOL)
Soluble
Log S (Ali)
-1.33
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.46
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)
-3.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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