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CAS 2135331-42-7 Cyclobutanecarboxylic acid, 1-(3-bromophenyl)-3,3-dimethoxy- molecular structure lightbox
CAS RN: 2135331-42-7

Cyclobutanecarboxylic acid, 1-(3-bromophenyl)-3,3-dimethoxy-

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  • Product code: starshine_CAS2135331-42-7
  • Purity/Analytical Methods: >99.0%
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2135331-42-7 / 1-(3-bromophenyl)-3,3-dimethoxycyclobutane-1-carboxylic acid

Standard CAS: 2135331-42-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2135331-42-7
Multi CAS
No
Molecular Formula
C13H15BrO4
Molecular Weight
315.160000
Exact Mass
314.015370
SMILES
COC1(CC(C1)(C2=CC(=CC=C2)Br)C(=O)O)OC
InChI
InChI=1S/C13H15BrO4/c1-17-13(18-2)7-12(8-13,11(15)16)9-4-3-5-10(14)6-9/h3-6H,7-8H2,1-2H3,(H,15,16)
InChIKey
YILPZHYOSWHUDU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
69.44
TPSA
55.76

LogP / Solubility

WLOGP
2.55
MLOGP
2.26
XLogP3
2.1
Consensus LogP
2.3
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.31
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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