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CAS 1227159-85-4 (1-(4-broMophenyl)cyclobutyl)Methanol molecular structure lightbox
CAS RN: 1227159-85-4

(1-(4-broMophenyl)cyclobutyl)Methanol

  • Product code: SSC-025859
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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 1227159-85-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

1227159-85-4 / [1-(4-bromophenyl)cyclobutyl]methanol

Standard CAS: 1227159-85-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1227159-85-4
Multi CAS
No
Molecular Formula
C11H13BrO
Molecular Weight
241.120000
Exact Mass
240.014980
SMILES
C1CC(C1)(CO)C2=CC=C(C=C2)Br
InChI
InChI=1S/C11H13BrO/c12-10-4-2-9(3-5-10)11(8-13)6-1-7-11/h2-5,13H,1,6-8H2
InChIKey
QOVXGMUWKJOYQF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
56.76
TPSA
20.23

LogP / Solubility

WLOGP
2.86
MLOGP
2.52
XLogP3
3
Consensus LogP
2.79
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
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)
-2.16

Drug-likeness / Medicinal Chemistry

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

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