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CAS 13577-40-7 1-(5,6,7,8-TETRAHYDRO-NAPHTHALEN-1-YL)-ETHANONE molecular structure lightbox
CAS RN: 13577-40-7

1-(5,6,7,8-TETRAHYDRO-NAPHTHALEN-1-YL)-ETHANONE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260411 250mg / 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS13577-40-7
  • Purity/Analytical Methods: >99.0%
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13577-40-7 / 1-(5,6,7,8-tetrahydronaphthalen-1-yl)ethanone

Standard CAS: 13577-40-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13577-40-7
Multi CAS
No
Molecular Formula
C12H14O
Molecular Weight
174.240000
Exact Mass
174.104465
SMILES
CC(=O)C1=CC=CC2=C1CCCC2
InChI
InChI=1S/C12H14O/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h4,6,8H,2-3,5,7H2,1H3
InChIKey
BCZLMXJDECUUDW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
53.09
TPSA
17.07

LogP / Solubility

WLOGP
2.77
MLOGP
2.43
XLogP3
3
Consensus LogP
2.73
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.21
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)
-1.82

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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