CAS RN: 26018-45-1
7-Chloro-2,3-dihydrobenzofuran-2-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.20251116 | 100mg / 250mg / 500mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS26018-45-1
- Purity/Analytical Methods: >99.0%
26018-45-1 / 7-chloro-2,3-dihydro-1-benzofuran-2-carboxylic acid
Basic Information
CAS
26018-45-1
Multi CAS
No
Molecular Formula
C9H7ClO3
Molecular Weight
198.600000
Exact Mass
198.008372
SMILES
C1C(OC2=C1C=CC=C2Cl)C(=O)O
InChI
InChI=1S/C9H7ClO3/c10-6-3-1-2-5-4-7(9(11)12)13-8(5)6/h1-3,7H,4H2,(H,11,12)
InChIKey
KSSRTMJGUNWSTN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
47.21
TPSA
46.53
LogP / Solubility
WLOGP
1.73
MLOGP
1.52
XLogP3
2.2
Consensus LogP
1.82
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
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)
-2.7
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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