Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g, 5g, 10g, 25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
6282-88-8 / 3-(4-chlorophenyl)propan-1-ol
Basic Information
CAS
6282-88-8
Multi CAS
Yes
Molecular Formula
C9H11CLO
Molecular Weight
170.630000
Exact Mass
170.049843
InChI
InChI=1S/C9H11ClO/c10-9-5-3-8(4-6-9)2-1-7-11/h3-6,11H,1-2,7H2
InChIKey
ZHBIWFGGIKFSHZ-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
2.2
Consensus LogP
2.15
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
