CAS 149648-52-2 Suberanilic Acid (HCID 9543537)

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Basic information

CAS: 149648-52-2
Standard SMILES: O=C(O)CCCCCCC(=O)Nc1ccccc1
InChIKey: PAXDAFSGJPGLGR-UHFFFAOYSA-N
Molecular formula: C14H19NO3
Average molar mass: 249.3 g/mol
Monoisotopic mass: 249.13649347

Names & identifiers

Preferred name: Suberanilic Acid
IUPAC: 8-anilino-8-oxooctanoic acid
English name: 7-Phenylcarbamoylheptanoic acid
Molecular formula: C14H19NO3
Molecular weight: 249.31

Names & synonyms

Suberanilic Acid149648-52-28-oxo-8-(phenylamino)octanoic acidOctanoic acid, 8-oxo-8-(phenylamino)-8-Anilino-8-oxobutanoic acid5O3JZ9EX86UNII-5O3JZ9EX86L-001301732DTXSID00429494RefChem:186216DTXCID303803277-(phenylcarbamoyl)heptanoic acid

Show more names

8-Oxo-8-(phenylamino)Octanoic acid,8-oxo-8-(phenylamino)-

7-PHENYLCARBAMOYLHEPTANOIC ACID8-anilino-8-oxooctanoic acid8-oxo-8-(phenylamino)octanoicacidMFCD077770047-Phenylcarbamoyl-heptanoic acidSuberanilsaureSuberanilicAcid-d5Suberanilic acid, 98%

Database identifiers

CAS: 149648-52-2
PubChem CID: 9543537
DTXSID: DTXSID00429494
ChEMBL: CHEMBL3797785
UNII: 5O3JZ9EX86
Nikkaji: J1.557.788F

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 66.4 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 8
Heavy atoms: 18
Formal charge: 0
Complexity: 260

Physicochemical properties

Melting point: 123 °C · 123°C
Boiling point: 488.6 · 488.6±28.0 °C(Predicted)
Density: 1.153 · 1.153
storage temp.: Refrigerator
solubility: Chloroform (Slightly, Heated), DMSO (Slightly), Methanol (Slightly, Heated)
form: Solid
pka: 4.78 · 4.78±0.10(Predicted)
color: White to Off-White
FDA UNII: 5 O3JZ9EX86 · 5O3JZ9EX86
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
HS Code: 2922500090 · 2922500090