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CAS 1092349-58-0 8-CHLORO-6-METHYLCHROMAN-4-ONE molecular structure lightbox
CAS RN: 1092349-58-0

8-CHLORO-6-METHYLCHROMAN-4-ONE

  • Product code: SSC-010363
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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 1092349-58-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1092349-58-0 / 8-chloro-6-methyl-2,3-dihydrochromen-4-one

8-chloro-6-methylchroman-4-one | 8-chloro-6-methyl-3,4-dihydro-2H-1-benzopyran-4-one | 8-chloro-6-methyl-2,3-dihydrochromen-4-one

Standard CAS: 1092349-58-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1092349-58-0
Multi CAS
No
Molecular Formula
C10H9ClO2
Molecular Weight
196.630000
Exact Mass
196.029107
SMILES
CC1=CC2=C(C(=C1)Cl)OCCC2=O
InChI
InChI=1S/C10H9ClO2/c1-6-4-7-9(12)2-3-13-10(7)8(11)5-6/h4-5H,2-3H2,1H3
InChIKey
OCPFNJOQGNFLGU-UHFFFAOYSA-N
Synonyms
8-chloro-6-methylchroman-4-one 8-chloro-6-methyl-3,4-dihydro-2H-1-benzopyran-4-one 8-chloro-6-methyl-2,3-dihydrochromen-4-one 8-chloro-6-methyl-chroman-4-one STB34958

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
H-bond acceptors
2
Molar refractivity
50.63
TPSA
26.3

LogP / Solubility

WLOGP
2.61
MLOGP
2.3
XLogP3
2.4
Consensus LogP
2.44
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.11
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)
-2.06

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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