CAS RN: 821-57-8
7-CHLOROHEPTANOIC ACID
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.20250326 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS821-57-8
- Purity/Analytical Methods: >99.0%
821-57-8 / 7-chloroheptanoic acid
Basic Information
CAS
821-57-8
Multi CAS
No
Molecular Formula
C7H13CLO2
Molecular Weight
164.630000
Exact Mass
164.060407
InChI
InChI=1S/C7H13ClO2/c8-6-4-2-1-3-5-7(9)10/h1-6H2,(H,9,10)
InChIKey
IGNBKLCFKTYIRI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.86
Rotatable bonds
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
41.44
TPSA
37.3
LogP / Solubility
WLOGP
2.26
MLOGP
1.98
XLogP3
0.8
Consensus LogP
1.68
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.33
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)
-2.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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