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CAS 16821-32-2 6-METHOXY-1,2,3,4-TETRAHYDRONAPHTHALEN-1-OL molecular structure lightbox
CAS RN: 16821-32-2

6-METHOXY-1,2,3,4-TETRAHYDRONAPHTHALEN-1-OL

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Batchno.20250314 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS16821-32-2
  • Purity/Analytical Methods: >99.0%
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16821-32-2 / 6-methoxy-1,2,3,4-tetrahydronaphthalen-1-ol

Standard CAS: 16821-32-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
16821-32-2
Multi CAS
No
Molecular Formula
C11H14O2
Molecular Weight
178.230000
Exact Mass
178.099380
SMILES
COC1=CC2=C(C=C1)C(CCC2)O
InChI
InChI=1S/C11H14O2/c1-13-9-5-6-10-8(7-9)3-2-4-11(10)12/h5-7,11-12H,2-4H2,1H3
InChIKey
IVSJZMUJOFGIOR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.89
TPSA
29.46

LogP / Solubility

WLOGP
2.06
MLOGP
1.81
XLogP3
1.8
Consensus LogP
1.89
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
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)
-2.34

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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