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CAS 1239779-74-8 6-Chloro-3-methyl-4-oxo-4H-chromene-2-carboxylic Acid molecular structure lightbox
CAS RN: 1239779-74-8

6-Chloro-3-methyl-4-oxo-4H-chromene-2-carboxylic Acid

  • Product code: SSC-027643
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g, 10g
  • Available purity: ≥95%
  • Inventory rows with stock: 5
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1239779-74-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 1 In Stock Shenzhen Inquiry
0.25g ≥95% 1 In Stock Shanghai Inquiry
1g ≥95% 1 In Stock Shanghai Inquiry
5g ≥95% 1 In Stock Beijing Inquiry
10g ≥95% 1 In Stock Shenzhen Inquiry

1239779-74-8 / 6-chloro-3-methyl-4-oxochromene-2-carboxylic acid

Standard CAS: 1239779-74-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1239779-74-8
Multi CAS
No
Molecular Formula
C11H7ClO4
Molecular Weight
238.620000
Exact Mass
238.003286
SMILES
CC1=C(OC2=C(C1=O)C=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C11H7ClO4/c1-5-9(13)7-4-6(12)2-3-8(7)16-10(5)11(14)15/h2-4H,1H3,(H,14,15)
InChIKey
VINQIFRNULMLLI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.19
TPSA
67.51

LogP / Solubility

WLOGP
2.45
MLOGP
2.16
XLogP3
2.6
Consensus LogP
2.4
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
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)
-2.43

Drug-likeness / Medicinal Chemistry

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

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