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CAS 80859-08-1 6,7-DIMETHYL-4-CHROMANONE molecular structure lightbox
CAS RN: 80859-08-1

6,7-DIMETHYL-4-CHROMANONE

  • Product code: SSC-189485
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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: 1g
  • 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 80859-08-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

80859-08-1 / 6,7-dimethyl-2,3-dihydrochromen-4-one

Standard CAS: 80859-08-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
80859-08-1
Multi CAS
No
Molecular Formula
C11H12O2
Molecular Weight
176.210000
Exact Mass
176.083730
InChI
InChI=1S/C11H12O2/c1-7-5-9-10(12)3-4-13-11(9)6-8(7)2/h5-6H,3-4H2,1-2H3
InChIKey
QUYOIZQYNDXCTC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
H-bond acceptors
2
Molar refractivity
50.36
TPSA
26.3

LogP / Solubility

WLOGP
2.27
MLOGP
1.99
XLogP3
2.1
Consensus LogP
2.12
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
Class (SILICOS-IT)
Moderately 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)
-2.18

Drug-likeness / Medicinal Chemistry

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

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