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CAS 208183-93-1 2-Propyn-1-ol, 3-(2-fluorophenyl)- (9CI) molecular structure lightbox
CAS RN: 208183-93-1

2-Propyn-1-ol, 3-(2-fluorophenyl)- (9CI)

  • Product code: SSC-097910
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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 208183-93-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

208183-93-1 / 3-(2-fluorophenyl)prop-2-yn-1-ol

Standard CAS: 208183-93-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
208183-93-1
Multi CAS
No
Molecular Formula
C9H7FO
Molecular Weight
150.150000
Exact Mass
150.048093
SMILES
C1=CC=C(C(=C1)C#CCO)F
InChI
InChI=1S/C9H7FO/c10-9-6-2-1-4-8(9)5-3-7-11/h1-2,4,6,11H,7H2
InChIKey
NUNUJRCFIHMEDD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
40.36
TPSA
20.23

LogP / Solubility

WLOGP
1.17
MLOGP
1.02
XLogP3
1.5
Consensus LogP
1.23
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-1.64
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.61
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)
-2.81

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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