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CAS 1000523-82-9 2-METHOXY-5-(TRIFLUOROMETHYL)PHENYLACETIC ACID molecular structure lightbox
CAS RN: 1000523-82-9

2-METHOXY-5-(TRIFLUOROMETHYL)PHENYLACETIC ACID

  • Product code: SSC-000223
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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 1000523-82-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

1000523-82-9 / 2-[2-methoxy-5-(trifluoromethyl)phenyl]acetic acid

1000523-82-9 | 2-METHOXY-5-(TRIFLUOROMETHYL)PHENYLACETIC ACID | 2-[2-methoxy-5-(trifluoromethyl)phenyl]acetic acid

Standard CAS: 1000523-82-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1000523-82-9
Multi CAS
No
Molecular Formula
C10H9F3O3
Molecular Weight
234.170000
Exact Mass
234.050379
SMILES
COC1=C(C=C(C=C1)C(F)(F)F)CC(=O)O
InChI
InChI=1S/C10H9F3O3/c1-16-8-3-2-7(10(11,12)13)4-6(8)5-9(14)15/h2-4H,5H2,1H3,(H,14,15)
InChIKey
XWXOIMXTBVKFDL-UHFFFAOYSA-N
Synonyms
1000523-82-9 2-METHOXY-5-(TRIFLUOROMETHYL)PHENYLACETIC ACID 2-[2-methoxy-5-(trifluoromethyl)phenyl]acetic acid 2-(2-Methoxy-5-(trifluoromethyl)phenyl)acetic acid MFCD09832244

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.34
TPSA
46.53

LogP / Solubility

WLOGP
2.34
MLOGP
2.06
XLogP3
2.2
Consensus LogP
2.2
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
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)
-2.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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