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CAS 2098114-31-7 1-Cyclobutyl-4-ethynylpyrazole molecular structure lightbox
CAS RN: 2098114-31-7

1-Cyclobutyl-4-ethynylpyrazole

  • Product code: SSC-099703
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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: ≥95%
  • 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 2098114-31-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 1 In Stock Beijing Inquiry
0.25g ≥95% 1 In Stock Beijing Inquiry
1g ≥95% 1 In Stock Shenzhen Inquiry
5g ≥95% 1 In Stock Hong Kong Inquiry

2098114-31-7 / 1-cyclobutyl-4-ethynylpyrazole

Standard CAS: 2098114-31-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2098114-31-7
Multi CAS
No
Molecular Formula
C9H10N2
Molecular Weight
146.190000
Exact Mass
146.084398
SMILES
C#CC1=CN(N=C1)C2CCC2
InChI
InChI=1S/C9H10N2/c1-2-8-6-10-11(7-8)9-4-3-5-9/h1,6-7,9H,3-5H2
InChIKey
BAUGBXXKHKOJGQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.44
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
43.05
TPSA
17.82

LogP / Solubility

WLOGP
1.59
MLOGP
1.39
XLogP3
1.3
Consensus LogP
1.43
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.05
Class (SILICOS-IT)
Moderately 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)
-2.48

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
1.5

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