Basic information
- CAS
101952-63-0- Standard SMILES
O=C(OCCCCCCO)c1cccnc1- InChIKey
HRRFQOPYFCYNRN-UHFFFAOYSA-N- Molecular formula
- C12H17NO3
- Average molar mass
- 223.27 g/mol
- Monoisotopic mass
- 223.1208434
Names & identifiers
- Preferred name
- Nicotinic acid, 6-hydroxyhexyl ester
- IUPAC
- 6-hydroxyhexyl pyridine-3-carboxylate
Names & synonyms
101952-63-0NICOTINIC ACID, 6-HYDROXYHEXYL ESTER6-Hydroxyhexyl nicotinate6-hydroxyhexyl pyridine-3-carboxylateBRN 0165036DTXSID201444153-Pyridinecarboxylic acid, 6-hydroxyhexyl ester
Database identifiers
- CAS
101952-63-0- PubChem CID
- 59174
- DTXSID
DTXSID20144415- Nikkaji
- J68.307H
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 59.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 197
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…