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CAS 131637-19-9 2H-Benzimidazol-2-one,1,3-dihydro-1-(2-propynyl)-(9CI) molecular structure lightbox
CAS RN: 131637-19-9

2H-Benzimidazol-2-one,1,3-dihydro-1-(2-propynyl)-(9CI)

  • Product code: SSC-038793
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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 131637-19-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

131637-19-9 / 3-prop-2-ynyl-1H-benzimidazol-2-one

Standard CAS: 131637-19-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
131637-19-9
Multi CAS
No
Molecular Formula
C10H8N2O
Molecular Weight
172.180000
Exact Mass
172.063663
SMILES
C#CCN1C2=CC=CC=C2NC1=O
InChI
InChI=1S/C10H8N2O/c1-2-7-12-9-6-4-3-5-8(9)11-10(12)13/h1,3-6H,7H2,(H,11,13)
InChIKey
ANFKQCGVPRSRIB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.39
TPSA
37.79

LogP / Solubility

WLOGP
0.96
MLOGP
0.84
XLogP3
0.9
Consensus LogP
0.9
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-1.67
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.7
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)
-3.09

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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