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CAS 1384264-42-9 METHYL 1-(3-FLUOROPHENYL)-4-OXOCYCLOHEXANECARBOXYLATE molecular structure lightbox
CAS RN: 1384264-42-9

METHYL 1-(3-FLUOROPHENYL)-4-OXOCYCLOHEXANECARBOXYLATE

  • Product code: SSC-048394
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1384264-42-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Hong Kong Inquiry
0.25g >95% 1 In Stock Beijing Inquiry
1g >95% 1 In Stock Beijing Inquiry
5g >95% 1 In Stock Hong Kong Inquiry

1384264-42-9 / methyl 1-(3-fluorophenyl)-4-oxocyclohexane-1-carboxylate

Standard CAS: 1384264-42-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1384264-42-9
Multi CAS
No
Molecular Formula
C14H15FO3
Molecular Weight
250.260000
Exact Mass
250.100523
SMILES
COC(=O)C1(CCC(=O)CC1)C2=CC(=CC=C2)F
InChI
InChI=1S/C14H15FO3/c1-18-13(17)14(7-5-12(16)6-8-14)10-3-2-4-11(15)9-10/h2-4,9H,5-8H2,1H3
InChIKey
PQVBXCHKKVQADR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
63.57
TPSA
43.37

LogP / Solubility

WLOGP
2.38
MLOGP
2.1
XLogP3
1.8
Consensus LogP
2.09
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
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)
-2.56

Drug-likeness / Medicinal Chemistry

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

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