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CAS 1393572-06-9 3-(4-Fluorophenyl)oxetane-3-carboxylic acid molecular structure lightbox
CAS RN: 1393572-06-9

3-(4-Fluorophenyl)oxetane-3-carboxylic acid

  • Product code: SSC-049898
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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 1393572-06-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1393572-06-9 / 3-(4-fluorophenyl)oxetane-3-carboxylic acid

Standard CAS: 1393572-06-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1393572-06-9
Multi CAS
No
Molecular Formula
C10H9FO3
Molecular Weight
196.170000
Exact Mass
196.053572
SMILES
C1C(CO1)(C2=CC=C(C=C2)F)C(=O)O
InChI
InChI=1S/C10H9FO3/c11-8-3-1-7(2-4-8)10(9(12)13)5-14-6-10/h1-4H,5-6H2,(H,12,13)
InChIKey
SNRWYJJNIIPGDM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.53
TPSA
46.53

LogP / Solubility

WLOGP
1.18
MLOGP
1.04
XLogP3
1
Consensus LogP
1.07
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.15
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)
-3.08

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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