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CAS 1142230-96-3 3-(2-Fluoro-3-hydroxyphenyl)pentanoic Acid molecular structure lightbox
CAS RN: 1142230-96-3

3-(2-Fluoro-3-hydroxyphenyl)pentanoic Acid

  • Product code: SSC-014113
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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 1142230-96-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1142230-96-3 / 3-(2-fluoro-3-hydroxyphenyl)pentanoic acid

3-(2-fluoro-3-hydroxyphenyl)pentanoic acid | MFCD28014570 | 3-(2-fluoro-3-hydroxyphenyl)pentanoicacid

Standard CAS: 1142230-96-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1142230-96-3
Multi CAS
No
Molecular Formula
C11H13FO3
Molecular Weight
212.220000
Exact Mass
212.084872
SMILES
CCC(CC(=O)O)C1=C(C(=CC=C1)O)F
InChI
InChI=1S/C11H13FO3/c1-2-7(6-10(14)15)8-4-3-5-9(13)11(8)12/h3-5,7,13H,2,6H2,1H3,(H,14,15)
InChIKey
YFLFJZAWBUZONN-UHFFFAOYSA-N
Synonyms
3-(2-fluoro-3-hydroxyphenyl)pentanoic acid MFCD28014570 3-(2-fluoro-3-hydroxyphenyl)pentanoicacid SCHEMBL2499881 YFLFJZAWBUZONN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
53.35
TPSA
57.53

LogP / Solubility

WLOGP
2.5
MLOGP
2.2
XLogP3
2.3
Consensus LogP
2.33
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
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)
-2.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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