[email protected]
CAS 227960-58-9 2H-1-BENZOPYRAN-2-CARBOXYLIC ACID, 3,4-DIHYDRO-6-IODO- molecular structure lightbox
CAS RN: 227960-58-9

2H-1-BENZOPYRAN-2-CARBOXYLIC ACID, 3,4-DIHYDRO-6-IODO-

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260428 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS227960-58-9
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

227960-58-9 / (2R)-6-iodo-3,4-dihydro-2H-chromene-2-carboxylic acid

Standard CAS: 227960-58-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
227960-58-9
Multi CAS
No
Molecular Formula
C10H9IO3
Molecular Weight
304.080000
Exact Mass
303.959640
SMILES
C1CC2=C(C=CC(=C2)I)O[C@H]1C(=O)O
InChI
InChI=1S/C10H9IO3/c11-7-2-4-8-6(5-7)1-3-9(14-8)10(12)13/h2,4-5,9H,1,3H2,(H,12,13)
InChIKey
KUUOJGIUGRFQCR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
59.53
TPSA
46.53

LogP / Solubility

WLOGP
2.07
MLOGP
1.83
XLogP3
2.6
Consensus LogP
2.17
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.11

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