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CAS 13229-59-9 6-methoxy-2,2-dimethylchroman-4-one molecular structure lightbox
CAS RN: 13229-59-9

6-methoxy-2,2-dimethylchroman-4-one

  • Product code: SSC-039246
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 13229-59-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

13229-59-9 / 6-methoxy-2,2-dimethyl-3H-chromen-4-one

Standard CAS: 13229-59-9 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
13229-59-9
Multi CAS
No
Molecular Formula
C12H14O3
Molecular Weight
206.240000
Exact Mass
206.094294
SMILES
CC1(CC(=O)C2=C(O1)C=CC(=C2)OC)C
InChI
InChI=1S/C12H14O3/c1-12(2)7-10(13)9-6-8(14-3)4-5-11(9)15-12/h4-6H,7H2,1-3H3
InChIKey
ZCZUDOBLRMXOGV-UHFFFAOYSA-N

Physical Properties

Melting Point
75 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
56.65
TPSA
35.53

LogP / Solubility

WLOGP
2.44
MLOGP
2.15
XLogP3
2
Consensus LogP
2.2
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
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)
-2.25

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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