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CAS 115952-61-9 Benzyl 3-Fluoropropanoate molecular structure lightbox
CAS RN: 115952-61-9

Benzyl 3-Fluoropropanoate

  • Product code: SSC-015791
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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: ≥96%
  • 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 115952-61-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥96% 0 Out of Stock Hong Kong Inquiry

115952-61-9 / benzyl 3-fluoropropanoate

Benzyl 3-fluoropropanoate | MFCD21332902 | Propanoic acid, 3-fluoro-, phenylmethyl ester

Standard CAS: 115952-61-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
115952-61-9
Multi CAS
No
Molecular Formula
C10H11FO2
Molecular Weight
182.190000
Exact Mass
182.074308
SMILES
C1=CC=C(C=C1)COC(=O)CCF
InChI
InChI=1S/C10H11FO2/c11-7-6-10(12)13-8-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKey
WSBVWPKJUJCDIR-UHFFFAOYSA-N
Synonyms
Benzyl 3-fluoropropanoate MFCD21332902 Propanoic acid, 3-fluoro-, phenylmethyl ester Benzyl3-fluoropropanoate SCHEMBL19956885

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
46.83
TPSA
26.3

LogP / Solubility

WLOGP
2.09
MLOGP
1.84
XLogP3
2.2
Consensus LogP
2.04
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
Class (SILICOS-IT)
Poorly 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)
-2.35

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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