4-(Hexadecylamino)benzoic acid

HCID 47263CAS 55986-43-1

Substructure search Find similar structures

Basic information

Standard SMILES: CCCCCCCCCCCCCCCCNc1ccc(C(=O)O)cc1
InChIKey: QXWKHSSBFQDQPR-UHFFFAOYSA-N
Molecular formula: C23H39NO2
Average molar mass: 361.6 g/mol
Monoisotopic mass: 361.29807949

Names & identifiers

Preferred name: 4-(Hexadecylamino)benzoic acid
IUPAC: 4-(hexadecylamino)benzoic acid
English name: CETABEN
Molecular formula: C23H39NO2
Molecular weight: 361.56

Names & synonyms

Cetaben55986-43-14-(Hexadecylamino)benzoic acidCetabenumBenzoic acid, 4-(hexadecylamino)-DTL5W0113X4-(hexadecylamino)-benzoic acidP-(hexadecylamino)benzoateHexadecylamino-p-amino Benzoic AcidDTXSID70204558p-hexadecylaminobenzoate sodiumsodium p-hexadecylaminobenzoate

Show more names

Cetaben, 10 mM in DMSOPeroxisome Proliferator, Cetabenproliferator,peroxisome,cholesterol,exceptional,triglycerides,Inhibitor,Cetaben,inhibit,non-fibrate,hypolipidemic,PPARα,drug

cetaben, monosodium saltBenzoic acid, 4-(hexadecylamino)-, monosodium saltRefChem:124681DTXCID00127049sodium 4-(hexadecylamino)benzoateCetaben [INN]CetabenoCetabenum [INN-Latin]

Database identifiers

CAS: 55986-43-1
PubChem CID: 47263
DTXSID: DTXSID70204558
ChEMBL: CHEMBL31907
UNII: DTL5W0113X
Nikkaji: J11.093K

Properties

Computed structural properties

XLogP: 9.2
Topological polar surface area: 49.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 17
Heavy atoms: 26
Formal charge: 0
Complexity: 324

Physicochemical properties

Boiling point: 503.4 · 503.4±33.0 °C(Predicted)
Density: 0.979 · 0.979±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Store at -20°C
solubility: 1 mg/ml · ≤1mg/ml in ethanol;20mg/ml in DMSO;20mg/ml in dimethyl formamide
form: crystalline solid
pka: 4.76 · 4.76±0.10(Predicted)
color: White to off-white
FDA UNII: 5 W0113X · DTL5W0113X
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P321-P362+P364-P332+P313-P337+P313-P403+P233-P405-P501

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P321-P362+P364-P332+P313-P337+P313-P403+P233-P405-P501