Nicotinic acid, pentamethylene ester
Basic information
- CAS
101952-68-5- Standard SMILES
O=C(OCCCCCOC(=O)c1cccnc1)c1cccnc1- InChIKey
QXAAJEOJGGACLR-UHFFFAOYSA-N- Molecular formula
- C17H18N2O4
- Average molar mass
- 314.34 g/mol
- Monoisotopic mass
- 314.12665706
Names & identifiers
- Preferred name
- Nicotinic acid, pentamethylene ester
- IUPAC
- 5-(pyridine-3-carbonyloxy)pentyl pyridine-3-carboxylate
Names & synonyms
NICOTINIC ACID, PENTAMETHYLENE ESTER101952-68-5Pentamethylene nicotinateBRN 0290622DTXSID60144419Pentane-1,5-diyl dipyridine-3-carboxylate
Database identifiers
- CAS
101952-68-5- PubChem CID
- 59179
- DTXSID
DTXSID60144419- Nikkaji
- J68.314K
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 78.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 10
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 342
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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