CAS RN: 101860-74-6
4H-1-Benzopyran-4-one, 7-chloro-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250102 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS101860-74-6
- Purity/Analytical Methods: >99.0%
101860-74-6 / 7-chlorochromen-4-one
7-chloro-4h-1-benzopyran-4-one | DTXSID60434847 | RefChem:310625
Basic Information
CAS
101860-74-6
Multi CAS
Yes
Molecular Formula
C9H5ClO2
Molecular Weight
180.590000
Exact Mass
179.997807
SMILES
C1=CC2=C(C=C1Cl)OC=CC2=O
InChI
InChI=1S/C9H5ClO2/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5H
InChIKey
JQQABSXUHNBEPB-UHFFFAOYSA-N
Synonyms
7-chloro-4h-1-benzopyran-4-one
DTXSID60434847
RefChem:310625
DTXCID10385673
7-chlorochromen-4-one
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
10
H-bond acceptors
2
Molar refractivity
47.49
TPSA
30.21
LogP / Solubility
WLOGP
2.45
MLOGP
2.15
XLogP3
2.4
Consensus LogP
2.33
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
