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CAS 16611-84-0 6-pentadecylsalicylic acid molecular structure lightbox
CAS RN: 16611-84-0

6-pentadecylsalicylic acid

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  • Product code: starshine_CAS16611-84-0
  • Purity/Analytical Methods: >99.0%
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16611-84-0 / 2-hydroxy-6-pentadecylbenzoic acid

Standard CAS: 16611-84-0 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
16611-84-0
Multi CAS
No
Molecular Formula
C22H36O3
Molecular Weight
348.500000
Exact Mass
348.266445
SMILES
CCCCCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O
InChI
InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h15,17-18,23H,2-14,16H2,1H3,(H,24,25)
InChIKey
ADFWQBGTDJIESE-UHFFFAOYSA-N

Physical Properties

Melting Point
92.5 - 93 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.68
Rotatable bonds
15
H-bond acceptors
2
H-bond donors
2
Molar refractivity
104.47
TPSA
57.53

LogP / Solubility

WLOGP
6.72
MLOGP
5.94
XLogP3
9.5
Consensus LogP
7.39
Log S (ESOL)
-5.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.31
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

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

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