CAS RN: 22991-03-3
3-(3-CHLORO-PHENYL)-PROPAN-1-OL
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.20250812 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS22991-03-3
- Purity/Analytical Methods: >99.0%
22991-03-3 / 3-(3-chlorophenyl)propan-1-ol
Basic Information
CAS
22991-03-3
Multi CAS
No
Molecular Formula
C9H11ClO
Molecular Weight
170.630000
Exact Mass
170.049843
SMILES
C1=CC(=CC(=C1)Cl)CCCO
InChI
InChI=1S/C9H11ClO/c10-9-5-1-3-8(7-9)4-2-6-11/h1,3,5,7,11H,2,4,6H2
InChIKey
XPEMWIXPCKLTBK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
46.86
TPSA
20.23
LogP / Solubility
WLOGP
2.26
MLOGP
1.99
XLogP3
2.8
Consensus LogP
2.35
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.01
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)
-2.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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