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CAS 2309454-98-4 INDEX NAME NOT YET ASSIGNED molecular structure lightbox
CAS RN: 2309454-98-4

INDEX NAME NOT YET ASSIGNED

  • Product code: SSC-112553
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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
  • Available purity: >97%
  • Inventory rows with stock: 5
  • 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 2309454-98-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g -- 1 In Stock Hong Kong Inquiry
0.1g >97% 1 In Stock Shanghai Inquiry
0.25g -- 1 In Stock Shenzhen Inquiry
0.25g >97% 1 In Stock Shenzhen Inquiry
1g -- 1 In Stock Shanghai Inquiry
1g >97% 0 Out of Stock Shenzhen Inquiry

2309454-98-4 / 2,2-difluoro-3-phenylbicyclo[1.1.1]pentane-1-carboxylic acid

Standard CAS: 2309454-98-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2309454-98-4
Multi CAS
No
Molecular Formula
C12H10F2O2
Molecular Weight
224.200000
Exact Mass
224.064886
SMILES
C1C2(CC1(C2(F)F)C(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C12H10F2O2/c13-12(14)10(8-4-2-1-3-5-8)6-11(12,7-10)9(15)16/h1-5H,6-7H2,(H,15,16)
InChIKey
LXUNWHYQMWXNRC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
52.37
TPSA
37.3

LogP / Solubility

WLOGP
2.44
MLOGP
2.15
XLogP3
2.3
Consensus LogP
2.3
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
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)
-2.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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