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CAS 14659-60-0 Benzoic acid,4-fluoro-2,6-dimethyl-, methyl ester molecular structure lightbox
CAS RN: 14659-60-0

Benzoic acid,4-fluoro-2,6-dimethyl-, methyl ester

  • Product code: SSC-057577
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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: ＞97%
  • 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 14659-60-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

14659-60-0 / methyl 4-fluoro-2,6-dimethylbenzoate

Standard CAS: 14659-60-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
14659-60-0
Multi CAS
No
Molecular Formula
C10H11FO2
Molecular Weight
182.190000
Exact Mass
182.074308
SMILES
CC1=CC(=CC(=C1C(=O)OC)C)F
InChI
InChI=1S/C10H11FO2/c1-6-4-8(11)5-7(2)9(6)10(12)13-3/h4-5H,1-3H3
InChIKey
GFXGMGWQPPNCFM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
47.21
TPSA
26.3

LogP / Solubility

WLOGP
2.23
MLOGP
1.96
XLogP3
2.7
Consensus LogP
2.3
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
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)
-2.25

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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