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CAS 18278-24-5 1-NAPHTHALENECARBOXALDEHYDE, 1,2,3,4-TETRAHYDRO- molecular structure lightbox
CAS RN: 18278-24-5

1-NAPHTHALENECARBOXALDEHYDE, 1,2,3,4-TETRAHYDRO-

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  • Product code: starshine_CAS18278-24-5
  • Purity/Analytical Methods: >99.0%
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18278-24-5 / 1,2,3,4-tetrahydronaphthalene-1-carbaldehyde

Standard CAS: 18278-24-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
18278-24-5
Multi CAS
No
Molecular Formula
C11H12O
Molecular Weight
160.210000
Exact Mass
160.088815
SMILES
C1CC(C2=CC=CC=C2C1)C=O
InChI
InChI=1S/C11H12O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-2,4,7-8,10H,3,5-6H2
InChIKey
ZXDOJLXKYNWBMK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
48.19
TPSA
17.07

LogP / Solubility

WLOGP
2.31
MLOGP
2.02
XLogP3
2.3
Consensus LogP
2.21
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
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)
-2.06

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
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (50%): 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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