CAS RN: 1131594-14-3
3-BroMo-4-cyclohexylbenzoic acid
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1131594-14-3
- Purity/Analytical Methods: >99.0%
1131594-14-3 / 3-bromo-4-cyclohexylbenzoic acid
3-bromo-4-cyclohexylbenzoic acid | MFCD11110885 | 3-Bromo-4-cyclohexylbenzoicacid
Basic Information
CAS
1131594-14-3
Multi CAS
No
Molecular Formula
C13H15BrO2
Molecular Weight
283.160000
Exact Mass
282.025540
SMILES
C1CCC(CC1)C2=C(C=C(C=C2)C(=O)O)Br
InChI
InChI=1S/C13H15BrO2/c14-12-8-10(13(15)16)6-7-11(12)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,15,16)
InChIKey
LUKSCSAUDYSDPM-UHFFFAOYSA-N
Synonyms
3-bromo-4-cyclohexylbenzoic acid
MFCD11110885
3-Bromo-4-cyclohexylbenzoicacid
DTXSID70662371
3-bromo-4-cyclohexyl-benzoic acid
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
66.93
TPSA
37.3
LogP / Solubility
WLOGP
4.2
MLOGP
3.7
XLogP3
4.7
Consensus LogP
4.2
Log S (ESOL)
-4.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.22
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.47
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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