CAS RN: 129586-32-9
4-chlorophenyl-2-(1H-1,2,4-triazol-yl)cycloheptanol
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260305 | 10mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS129586-32-9
- Purity/Analytical Methods: >99.0%
129586-32-9 / 1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)cycloheptan-1-ol
Basic Information
CAS
129586-32-9
Multi CAS
No
Molecular Formula
C15H18ClN3O
Molecular Weight
291.770000
Exact Mass
291.113840
SMILES
C1CCC(C(CC1)(C2=CC=C(C=C2)Cl)O)N3C=NC=N3
InChI
InChI=1S/C15H18ClN3O/c16-13-7-5-12(6-8-13)15(20)9-3-1-2-4-14(15)19-11-17-10-18-19/h5-8,10-11,14,20H,1-4,9H2
InChIKey
WRGKWWRFSUGDPX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
11
Fraction Csp3
0.47
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
77.49
TPSA
50.94
LogP / Solubility
WLOGP
3.32
MLOGP
2.94
XLogP3
3
Consensus LogP
3.09
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.56
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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1-BROMO-1,1,2,2-TETRAFLUORO-4-IODOBUTANE
- CAS RN: 129587-49-1
- Product Code: starshine_CAS129587-49-1
- Purity/Analytical method: >99.0%
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