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CAS 2006277-94-5 Ethyl 2-Cyanopyrimidine-5-carboxylate molecular structure lightbox
CAS RN: 2006277-94-5

Ethyl 2-Cyanopyrimidine-5-carboxylate

  • Product code: SSC-094539
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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: 1g, 0.1g, 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 2
  • 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 2006277-94-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 5 In Stock Shanghai Inquiry
0.1g ≥95% 1 In Stock Beijing Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

2006277-94-5 / ethyl 2-cyanopyrimidine-5-carboxylate

Standard CAS: 2006277-94-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2006277-94-5
Multi CAS
No
Molecular Formula
C8H7N3O2
Molecular Weight
177.160000
Exact Mass
177.053826
SMILES
CCOC(=O)C1=CN=C(N=C1)C#N
InChI
InChI=1S/C8H7N3O2/c1-2-13-8(12)6-4-10-7(3-9)11-5-6/h4-5H,2H2,1H3
InChIKey
HUBRAGRIDXEVHW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
42.7
TPSA
75.87

LogP / Solubility

WLOGP
0.52
MLOGP
0.46
XLogP3
0.6
Consensus LogP
0.53
Log S (ESOL)
-1.48
Class (ESOL)
Soluble
Log S (Ali)
-1.39
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.49
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)
-3.43

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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