[email protected]
CAS 114741-22-9 7-chloro-4-oxo-4H-chromene-2-carboxylic acid molecular structure lightbox
CAS RN: 114741-22-9

7-chloro-4-oxo-4H-chromene-2-carboxylic acid

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250612 100mg / 250mg / 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS114741-22-9
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

114741-22-9 / 7-chloro-4-oxochromene-2-carboxylic acid

7-chloro-4-oxo-4H-chromene-2-carboxylic acid | DTXSID10361013 | RefChem:310624

Standard CAS: 114741-22-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
114741-22-9
Multi CAS
No
Molecular Formula
C10H5ClO4
Molecular Weight
224.590000
Exact Mass
223.987636
SMILES
C1=CC2=C(C=C1Cl)OC(=CC2=O)C(=O)O
InChI
InChI=1S/C10H5ClO4/c11-5-1-2-6-7(12)4-9(10(13)14)15-8(6)3-5/h1-4H,(H,13,14)
InChIKey
QTAXIAZVGOANTN-UHFFFAOYSA-N
Synonyms
7-chloro-4-oxo-4H-chromene-2-carboxylic acid DTXSID10361013 RefChem:310624 DTXCID90312063 808-258-3

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.45
TPSA
67.51

LogP / Solubility

WLOGP
2.14
MLOGP
1.89
XLogP3
2.3
Consensus LogP
2.11
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us