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CAS 1609290-12-1 trans-2-(3-fluoro-4-methoxyphenyl)cyclopropane-1-carboxylic acid molecular structure lightbox
CAS RN: 1609290-12-1

trans-2-(3-fluoro-4-methoxyphenyl)cyclopropane-1-carboxylic acid

  • Product code: SSC-068644
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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: 0.1g
  • 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 1609290-12-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry

1609290-12-1 / trans-(1R,2R)-2-(3-fluoro-4-methoxyphenyl)cyclopropane-1-carboxylic acid

Standard CAS: 1609290-12-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1609290-12-1
Multi CAS
No
Molecular Formula
C11H11FO3
Molecular Weight
210.200000
Exact Mass
210.069222
SMILES
COC1=C(C=C(C=C1)[C@@H]2C[C@H]2C(=O)O)F
InChI
InChI=1S/C11H11FO3/c1-15-10-3-2-6(4-9(10)12)7-5-8(7)11(13)14/h2-4,7-8H,5H2,1H3,(H,13,14)/t7-,8+/m0/s1
InChIKey
QTFOMBBFRHFKKN-JGVFFNPUSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.44
TPSA
46.53

LogP / Solubility

WLOGP
2.02
MLOGP
1.78
XLogP3
1.7
Consensus LogP
1.83
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
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)
-2.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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