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CAS 2166647-54-5 3-(benzyloxy)bicyclo[1.1.1]pentane-1-carboxylic acid molecular structure lightbox
CAS RN: 2166647-54-5

3-(benzyloxy)bicyclo[1.1.1]pentane-1-carboxylic acid

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250111 100mg Out of stock 15 business days Inquiry
  • Product code: SSC-103952
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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: 2
  • 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 2166647-54-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 1 In Stock Shenzhen Inquiry
0.25g >97% 1 In Stock Hong Kong Inquiry
1g >97% 0 Out of Stock Hong Kong Inquiry

2166647-54-5 / 3-phenylmethoxybicyclo[1.1.1]pentane-1-carboxylic acid

Standard CAS: 2166647-54-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2166647-54-5
Multi CAS
No
Molecular Formula
C13H14O3
Molecular Weight
218.250000
Exact Mass
218.094294
SMILES
C1C2(CC1(C2)OCC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C13H14O3/c14-11(15)12-7-13(8-12,9-12)16-6-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,15)
InChIKey
YZJLRKQUFWLAMT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
57.88
TPSA
46.53

LogP / Solubility

WLOGP
2.21
MLOGP
1.95
XLogP3
1.4
Consensus LogP
1.85
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.39
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)
-2.48

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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