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CAS 1315479-99-2 5-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonitrile molecular structure lightbox
CAS RN: 1315479-99-2

5-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

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3 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250429 100mg Out of stock Inquiry
Batchno.20250321 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
Batchno.20250328 250mg Out of stock Inquiry
  • Product code: starshine_CAS1315479-99-2
  • Purity/Analytical Methods: >99.0%
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1315479-99-2 / 5-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

Standard CAS: 1315479-99-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1315479-99-2
Multi CAS
No
Molecular Formula
C11H11NO
Molecular Weight
173.210000
Exact Mass
173.084064
SMILES
C1CC(C2=C(C1)C=C(C=C2)C#N)O
InChI
InChI=1S/C11H11NO/c12-7-8-4-5-10-9(6-8)2-1-3-11(10)13/h4-6,11,13H,1-3H2
InChIKey
UAUIRUBQCCNAHN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.05
TPSA
44.02

LogP / Solubility

WLOGP
1.93
MLOGP
1.69
XLogP3
1.5
Consensus LogP
1.71
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
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)
-2.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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