CAS RN: 1145681-01-1
rel-(1r,3r)-1-(4-Chlorophenyl)-3-hydroxycyclobutanecarboxylic acid
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.20250511 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: LINC902182
1145681-01-1 / 1-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylic acid
1-(4-CHLOROPHENYL)-3-HYDROXYCYCLOBUTANECARBOXYLIC ACID | 1-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylic acid | cis-1-(4-Chlorophenyl)-3-hydroxycyclobutanecarboxylic acid
Basic Information
CAS
1145681-01-1
Multi CAS
No
Molecular Formula
C11H11ClO3
Molecular Weight
226.650000
Exact Mass
226.039672
SMILES
C1C(CC1(C2=CC=C(C=C2)Cl)C(=O)O)O
InChI
InChI=1S/C11H11ClO3/c12-8-3-1-7(2-4-8)11(10(14)15)5-9(13)6-11/h1-4,9,13H,5-6H2,(H,14,15)
InChIKey
PQVUQOBVSQOFKH-UHFFFAOYSA-N
Synonyms
1-(4-CHLOROPHENYL)-3-HYDROXYCYCLOBUTANECARBOXYLIC ACID
1-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylic acid
cis-1-(4-Chlorophenyl)-3-hydroxycyclobutanecarboxylic acid
(1s,3s)-1-(4-chlorophenyl)-3-hydroxycyclobutane-1-carboxylic acid
(1S,3S)-1-(4-chlorophenyl)-3-hydroxycyclobutanecarboxylic acid
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
56.01
TPSA
57.53
LogP / Solubility
WLOGP
1.82
MLOGP
1.6
XLogP3
1.7
Consensus LogP
1.71
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
Class (SILICOS-IT)
Moderately 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)
-2.81
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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