Nicotinic acid, 6-thiocyanatohexyl ester
Basic information
- CAS
101952-78-7- Standard SMILES
N#CSCCCCCCOC(=O)c1cccnc1- InChIKey
IESWZNJPBAPLIE-UHFFFAOYSA-N- Molecular formula
- C13H16N2O2S
- Average molar mass
- 264.35 g/mol
- Monoisotopic mass
- 264.09324893
Names & identifiers
- Preferred name
- Nicotinic acid, 6-thiocyanatohexyl ester
- IUPAC
- 6-thiocyanatohexyl pyridine-3-carboxylate
- English name
- 6-thiocyanatohexyl pyridine-3-carboxylate
- Molecular formula
- C13H16N2O2S
- Molecular weight
- 0
Names & synonyms
101952-78-7NICOTINIC ACID, 6-THIOCYANATOHEXYL ESTER6-Thiocyanatohexyl nicotinate6-thiocyanatohexyl pyridine-3-carboxylateBRN 02078043-Pyridinecarboxylicacid, 6-thiocyanatohexyl esterDTXSID901444276-(Thiocyanato)hexyl pyridine-3-carboxylate3-Pyridinecarboxylic acid, 6-thiocyanatohexyl ester
Database identifiers
- CAS
101952-78-7- PubChem CID
- 59190
- DTXSID
DTXSID90144427- Nikkaji
- J68.329I
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 88.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 288
Physicochemical properties
- Comptox DTXSID
- 90144427 · DTXSID90144427
- HS Code
- 2933399090 · 2933399090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2933399090
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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