Nicoclonate
Basic information
- CAS
10571-59-2- Standard SMILES
CC(C)C(OC(=O)c1cccnc1)c1ccc(Cl)cc1- InChIKey
XPPXHQUWVYMTDM-UHFFFAOYSA-N- Molecular formula
- C16H16ClNO2
- Average molar mass
- 289.75 g/mol
- Monoisotopic mass
- 289.0869564
Overview
Nicoclonate is a carboxylic ester. It is functionally related to a benzyl alcohol.
Names & identifiers
- Preferred name
- Nicoclonate
- IUPAC
- [1-(4-chlorophenyl)-2-methylpropyl] pyridine-3-carboxylate
- English name
- nicoclonate
- Molecular formula
- C16H16ClNO2
- Molecular weight
- 289.76
Names & synonyms
NicoclonateNicoclonolNicoclonato10571-59-2NicoclonatumNicoclonate (stn)Nicoclonate [INN:DCF]Nicoclonatum [INN-Latin]Nicoclonato [INN-Spanish]UNII-9I4T8U1887NICOCLONATE [MI]EINECS 234-156-8
Show more names
LipidiumNicotinic acid p-chloro-α-isopropylbenzyl ester3-Pyridinecarboxylic acid, 1-(4-chlorophenyl)-2-methylpropyl ester
NICOCLONATE [INN]9I4T8U1887NICOCLONATE [MART.]NICOCLONATE [WHO-DD]1-(4-Chlorphenyl)-2-methylpropyl nicotinatS 486DTXSID20871951Nicotinic acid, p-chloro-.alpha.-isopropylbenzyl ester
Database identifiers
- CAS
10571-59-2- PubChem CID
- 71854
- DTXSID
DTXSID20871951- ChEMBL
CHEMBL2107111- ChEBI
CHEBI:135206- UNII
- 9I4T8U1887
- EC Number
- 234-156-8
- Nikkaji
- J10.454J
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 39.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 314
Physicochemical properties
- Melting point
- 61 · 61-62° (Maquenne block); 55-56.5° (Culatti block)
- Boiling point
- 390.1 · 390.1±22.0 °C(Predicted)
- Density
- 1.188 · 1.188±0.06 g/cm3(Predicted)
- pka
- 3.04 · 3.04±0.10(Predicted)
- FDA UNII
- 9 I4T8U1887 · 9I4T8U1887
Chemistry & industry
Additional notes
DefinitionChEBI: Nicoclonate is a carboxylic ester. It is functionally related to a benzyl alcohol.
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