4-(3-Phenanthryl)butanoic acid
Basic information
- CAS
13728-56-8- Standard SMILES
O=C(O)CCCc1ccc2ccc3ccccc3c2c1- InChIKey
NYIVWTWKIQOBKO-UHFFFAOYSA-N- Molecular formula
- C18H16O2
- Average molar mass
- 264.3 g/mol
- Monoisotopic mass
- 264.11502975
Overview
structure in first source
Names & identifiers
- Preferred name
- 4-(3-Phenanthryl)butanoic acid
- IUPAC
- 4-phenanthren-3-ylbutanoic acid
- English name
- 4-(3-phenanthryl)butanoic acid
- Molecular formula
- C18H16O2
- Molecular weight
- 264.32
Names & synonyms
13728-56-84-(3-Phenanthryl)butanoic acidDTXSID10160129RefChem:97166DTXCID80826204-(phenanthren-3-yl)butanoic acidHIV-1 Nef-IN-13-Phenanthrenebutanoic acid4-phenanthren-3-ylbutanoic acid3-Phenanthrenebutyric acidNSC92828NSC-92828
Show more names
HIV-1 Nef-IN-1, 10 mM in DMSOantiviral,HIV 1 Nef IN 1,SH3,HIV1 NefIN1,HIV,PPI,Nef,Inhibitor,inhibit,HIV-1,Human immunodeficiency virus
3-PhenanthrenebutanoicacidCompound D11starbld0029171NCIStruc1_000729NCIStruc2_000478CHEMBL259325orb1218887orb1298422
Database identifiers
- CAS
13728-56-8- PubChem CID
- 96904
- DTXSID
DTXSID10160129- ChEMBL
CHEMBL259325- Nikkaji
- J896.292H
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 338
Physicochemical properties
- Melting point
- 138 · 138-139 °C
- Boiling point
- 487.2 · 487.2±14.0 °C(Predicted)
- Density
- 1.211 · 1.211±0.06 g/cm3(Predicted)
- solubility
- Chloroform (Slightly), DMSO (Slightly)
- form
- Solid
- pka
- 4.76 · 4.76±0.10(Predicted)
- color
- Pale Yellow ti Light Yellow
- InChI
- InChI=1S/C18H16O2/c19-18(20)7-3-4-13-8-9-15-11-10-14-5-1-2-6-16(14)17(15)12-13/h1-2,5-6,8-12H,3-4,7H2,(H,19,20)
- InChIKey
- NYIVWTWKIQOBKO-UHFFFAOYSA-N
- SMILES
- C1=C2C(C3C(C=C2)=CC=CC=3)=CC(CCCC(O)=O)=C1
Chemistry & industry
Applications
Uses3-Phenanthrenebutanoic Acid is an intermediate in the synthesis of novel polycyclic aromatic isomers of benz[a]anthracene containing a cyclopenta-fused ring.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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