CAS RN: 1849381-55-0
1-(2-chloroethyl)cyclopropane-1-carboxylic 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.20251103 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1849381-55-0
- Purity/Analytical Methods: >99.0%
1849381-55-0 / 1-(2-chloroethyl)cyclopropane-1-carboxylic acid
Basic Information
CAS
1849381-55-0
Multi CAS
No
Molecular Formula
C6H9ClO2
Molecular Weight
148.590000
Exact Mass
148.029107
SMILES
C1CC1(CCCl)C(=O)O
InChI
InChI=1S/C6H9ClO2/c7-4-3-6(1-2-6)5(8)9/h1-4H2,(H,8,9)
InChIKey
QQKXOYGRDLQEST-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.83
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
34.64
TPSA
37.3
LogP / Solubility
WLOGP
1.48
MLOGP
1.3
XLogP3
1
Consensus LogP
1.26
Log S (ESOL)
-1.5
Class (ESOL)
Soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.21
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)
-2.58
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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