CAS RN: 212757-09-0
TRANS-2-(4-BROMOBENZOYL)-1-CYCLOHEXANE-CARBOXYLIC ACID, 98
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250317 | 100mg / 250mg / 1g / 5g / 10g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS212757-09-0
- Purity/Analytical Methods: >99.0%
212757-09-0 / trans-(1R,2R)-2-(4-bromobenzoyl)cyclohexane-1-carboxylic acid
Basic Information
CAS
212757-09-0
Multi CAS
No
Molecular Formula
C14H15BrO3
Molecular Weight
311.170000
Exact Mass
310.020460
SMILES
C1CC[C@H]([C@@H](C1)C(=O)C2=CC=C(C=C2)Br)C(=O)O
InChI
InChI=1S/C14H15BrO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h5-8,11-12H,1-4H2,(H,17,18)/t11-,12-/m1/s1
InChIKey
OVZXXISOLDHARA-VXGBXAGGSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
71.56
TPSA
54.37
LogP / Solubility
WLOGP
3.52
MLOGP
3.11
XLogP3
3.4
Consensus LogP
3.34
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.97
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)
-2.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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