CAS RN: 172748-80-0
(S)-(-)-1-(3′-chlorophenyl)propan-1-o
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.20260125 | 50mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS172748-80-0
- Purity/Analytical Methods: >99.0%
172748-80-0 / (1S)-1-(3-chlorophenyl)propan-1-ol
Basic Information
CAS
172748-80-0
Multi CAS
No
Molecular Formula
C9H11ClO
Molecular Weight
170.630000
Exact Mass
170.049843
SMILES
CC[C@@H](C1=CC(=CC=C1)Cl)O
InChI
InChI=1S/C9H11ClO/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6,9,11H,2H2,1H3/t9-/m0/s1
InChIKey
APYGJPRINQKIQF-VIFPVBQESA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
46.7
TPSA
20.23
LogP / Solubility
WLOGP
2.78
MLOGP
2.45
XLogP3
2.6
Consensus LogP
2.61
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.32
Class (SILICOS-IT)
Poorly 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)
-1.78
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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