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CAS 2089289-02-9 Methyl 2,2-Dimethyl-4-oxochroman-7-carboxylate molecular structure lightbox
CAS RN: 2089289-02-9

Methyl 2,2-Dimethyl-4-oxochroman-7-carboxylate

  • Product code: SSC-098241
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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: ≥97%
  • 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 2089289-02-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 5 In Stock Shenzhen Inquiry
0.25g ≥97% 5 In Stock Beijing Inquiry
1g ≥97% 4 In Stock Shenzhen Inquiry
5g ≥97% 2 In Stock Hong Kong Inquiry
10g ≥97% 2 In Stock Beijing Inquiry

2089289-02-9 / methyl 2,2-dimethyl-4-oxo-3H-chromene-7-carboxylate

Standard CAS: 2089289-02-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2089289-02-9
Multi CAS
No
Molecular Formula
C13H14O4
Molecular Weight
234.250000
Exact Mass
234.089209
SMILES
CC1(CC(=O)C2=C(O1)C=C(C=C2)C(=O)OC)C
InChI
InChI=1S/C13H14O4/c1-13(2)7-10(14)9-5-4-8(12(15)16-3)6-11(9)17-13/h4-6H,7H2,1-3H3
InChIKey
FQDYSBCDZCLIMG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
61.44
TPSA
52.6

LogP / Solubility

WLOGP
2.22
MLOGP
1.96
XLogP3
1.8
Consensus LogP
1.99
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.14
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)
-2.57

Drug-likeness / Medicinal Chemistry

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

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