2'-Chloro-alpha-methylene-gamma-oxo(1,1'-biphenyl)-4-butanoic acid
Basic information
- CAS
58182-63-1- Standard SMILES
C=C(CC(=O)c1ccc(-c2ccccc2Cl)cc1)C(=O)O- InChIKey
HJWLWNLAIBFKDO-UHFFFAOYSA-N- Molecular formula
- C17H13ClO3
- Average molar mass
- 300.7 g/mol
- Monoisotopic mass
- 300.055322
Overview
Itanoxone is a small molecule drug. Itanoxone has a monoisotopic molecular weight of 300.06 Da.
Names & identifiers
- Preferred name
- 2'-Chloro-alpha-methylene-gamma-oxo(1,1'-biphenyl)-4-butanoic acid
- IUPAC
- 4-[4-(2-chlorophenyl)phenyl]-2-methylidene-4-oxobutanoic acid
- English name
- Itanoxone
- Molecular formula
- C17H13ClO3
- Molecular weight
- 300.74
Names & synonyms
Itanoxone58182-63-1ItanoxonumItanoxona1I364Q5595DTXSID402069082'-Chloro-alpha-methylene-gamma-oxo-(1,1'-biphenyl)-4-butanoic acid4-(4'-(2-chlorophenyl)phenyl)-4-oxo-2-methylenebutanoic acidRefChem:908402DTXCID301293992'-Chloro-alpha-methylene-gamma-oxo(1,1'-biphenyl)-4-butanoic acidItanoxone [INN]
Show more names
F-13792-[p-(o-Chlorophenyl)phenacyl]acrylic acid[1,1'-Biphenyl]-4-butanoic acid, 2'-chloro-α-methylene-γ-oxo-
4-[4-(2-chlorophenyl)phenyl]-2-methylidene-4-oxobutanoic acid2-(p-(o-Chlorophenyl)phenacyl)acrylic acidItanoxonoItanoxonum [INN-Latin]Itanoxono [INN-Spanish]BRN 21384802-Methylene-4-oxo-4-(4'-ortho-chlorophenylphenyl)butyric acidF 1379
Database identifiers
- CAS
58182-63-1- PubChem CID
- 42667
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 410
Experimental & physicochemical properties
LogP3.32
Physicochemical properties
- Melting point
- 212 °C · 212°C
- Boiling point
- 414.72 °C · 414.72°C (rough estimate)
- Density
- 1.1937 · 1.1937 (rough estimate)
- refractive index
- 1.4585 · 1.4585 (estimate)
- pka
- 5.3 · pKa 5.30(H2O,t =25,N2) (Uncertain)
- Water Solubility
- 0.19 g/L · 0.19g/L(20 ºC)
- FDA UNII
- 1 I364Q5595 · 1I364Q5595
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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