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CAS 76413-99-5 1-methoxy-8,9-dihydro-5H-benzo[7]annulen-6(7H)-one molecular structure lightbox
CAS RN: 76413-99-5

1-methoxy-8,9-dihydro-5H-benzo[7]annulen-6(7H)-one

  • Product code: SSC-185840
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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 76413-99-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

76413-99-5 / 1-methoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one

Standard CAS: 76413-99-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
76413-99-5
Multi CAS
No
Molecular Formula
C12H14O2
Molecular Weight
190.240000
Exact Mass
190.099380
InChI
InChI=1S/C12H14O2/c1-14-12-7-2-4-9-8-10(13)5-3-6-11(9)12/h2,4,7H,3,5-6,8H2,1H3
InChIKey
JTIWLNBWWLQXCC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
54.64
TPSA
26.3

LogP / Solubility

WLOGP
2.14
MLOGP
1.88
XLogP3
1.9
Consensus LogP
1.97
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
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)
-2.36

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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