[email protected]
CAS 261529-76-4 7-(3-chloropropoxy)-2-hydroxychroman-4-one(WX130345) molecular structure lightbox
CAS RN: 261529-76-4

7-(3-chloropropoxy)-2-hydroxychroman-4-one(WX130345)

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250523 100mg / 250mg / 1g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: starshine_CAS261529-76-4
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

261529-76-4 / 7-(3-chloropropoxy)-2-hydroxy-2,3-dihydrochromen-4-one

Standard CAS: 261529-76-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
261529-76-4
Multi CAS
No
Molecular Formula
C12H13ClO4
Molecular Weight
256.680000
Exact Mass
256.050237
SMILES
C1C(OC2=C(C1=O)C=CC(=C2)OCCCCl)O
InChI
InChI=1S/C12H13ClO4/c13-4-1-5-16-8-2-3-9-10(14)7-12(15)17-11(9)6-8/h2-3,6,12,15H,1,4-5,7H2
InChIKey
QQCNABFQXYBSGX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
62.86
TPSA
55.76

LogP / Solubility

WLOGP
1.98
MLOGP
1.75
XLogP3
1.8
Consensus LogP
1.84
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
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)
-2.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

Customers Also Viewed

Get In Touch

Contact Us