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CAS 149506-16-1 3-(4-BROMOPHENYL)CYCLOBUTANE-1-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 149506-16-1

3-(4-BROMOPHENYL)CYCLOBUTANE-1-CARBOXYLIC ACID

  • Product code: SSC-059522
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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 149506-16-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

149506-16-1 / 3-(4-bromophenyl)cyclobutane-1-carboxylic acid

Standard CAS: 149506-16-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
149506-16-1
Multi CAS
No
Molecular Formula
C11H11BrO2
Molecular Weight
255.110000
Exact Mass
253.994240
SMILES
C1C(CC1C(=O)O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C11H11BrO2/c12-10-3-1-7(2-4-10)8-5-9(6-8)11(13)14/h1-4,8-9H,5-6H2,(H,13,14)
InChIKey
UFECYRKDVGFGLA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
57.24
TPSA
37.3

LogP / Solubility

WLOGP
3.03
MLOGP
2.67
XLogP3
2.7
Consensus LogP
2.8
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.07
Class (SILICOS-IT)
Slightly 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)
-2.13

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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