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CAS 191611-56-0 Ethyl 2,2-diMethyl-4-oxochroMane-7-carboxylate molecular structure lightbox
CAS RN: 191611-56-0

Ethyl 2,2-diMethyl-4-oxochroMane-7-carboxylate

  • Product code: SSC-089747
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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: 1g, 0.1g, 0.25g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • 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 191611-56-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 3 In Stock Beijing Inquiry
0.1g ≥95% 2 In Stock Shanghai Inquiry
0.25g ≥95% 2 In Stock Shenzhen Inquiry
5g ≥95% 2 In Stock Shanghai Inquiry

191611-56-0 / ethyl 2,2-dimethyl-4-oxo-3H-chromene-7-carboxylate

Standard CAS: 191611-56-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
191611-56-0
Multi CAS
No
Molecular Formula
C14H16O4
Molecular Weight
248.270000
Exact Mass
248.104859
SMILES
CCOC(=O)C1=CC2=C(C=C1)C(=O)CC(O2)(C)C
InChI
InChI=1S/C14H16O4/c1-4-17-13(16)9-5-6-10-11(15)8-14(2,3)18-12(10)7-9/h5-7H,4,8H2,1-3H3
InChIKey
PPMNWWGBPDSGMA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
66.05
TPSA
52.6

LogP / Solubility

WLOGP
2.61
MLOGP
2.3
XLogP3
2.2
Consensus LogP
2.37
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
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)
-2.38

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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