CAS RN: 84466-38-6
(RS)-3-(4-chlorophenyl)-3-hydroxypropionitrile
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.20250328 | 50mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS84466-38-6
- Purity/Analytical Methods: >99.0%
84466-38-6 / 3-(4-chlorophenyl)-3-hydroxypropanenitrile
Basic Information
CAS
84466-38-6
Multi CAS
No
Molecular Formula
C9H8CLNO
Molecular Weight
181.620000
Exact Mass
181.029442
InChI
InChI=1S/C9H8ClNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4,9,12H,5H2
InChIKey
QSGWBYJAYXLQKS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.64
TPSA
44.02
LogP / Solubility
WLOGP
2.29
MLOGP
2.01
XLogP3
1.4
Consensus LogP
1.9
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
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)
-2.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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