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CAS 1614-82-0 2,7-Dimethoxy-1,4,5,8-tetrahydronaphthalene molecular structure lightbox
CAS RN: 1614-82-0

2,7-Dimethoxy-1,4,5,8-tetrahydronaphthalene

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  • Product code: ICTD2732
  • Purity/Analytical Methods: >97.0%(GC)
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1614-82-0 / 2,7-dimethoxy-1,4,5,8-tetrahydronaphthalene

Standard CAS: 1614-82-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1614-82-0
Multi CAS
No
Molecular Formula
C12H16O2
Molecular Weight
192.250000
Exact Mass
192.115030
SMILES
COC1=CCC2=C(C1)CC(=CC2)OC
InChI
InChI=1S/C12H16O2/c1-13-11-5-3-9-4-6-12(14-2)8-10(9)7-11/h5-6H,3-4,7-8H2,1-2H3
InChIKey
PWPPYWWWEVISEX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
55.68
TPSA
18.46

LogP / Solubility

WLOGP
2.93
MLOGP
2.58
XLogP3
1.7
Consensus LogP
2.4
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.58
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)
-1.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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