Basic information
- CAS
67026-54-4- Standard SMILES
CCC(C)(CC)N=C(NC#N)Nc1ccncc1- InChIKey
WZIXTNXCUNIILL-UHFFFAOYSA-N- Molecular formula
- C13H19N5
- Average molar mass
- 245.32 g/mol
- Monoisotopic mass
- 245.16404563
Names & identifiers
- Preferred name
- Guanidine, 2-cyano-1-(2-ethyl-2-butyl)-3-(4-pyridyl)-
- IUPAC
- 1-cyano-2-(3-methylpentan-3-yl)-3-pyridin-4-ylguanidine
- English name
- 2-Cyano-1-(1-ethyl-1-methylpropyl)-3-(4-pyridyl)guanidine
- Molecular formula
- C13H19N5
- Molecular weight
- 245.32
Names & synonyms
BRN 040574967026-54-4GUANIDINE, 2-CYANO-1-(2-ETHYL-2-BUTYL)-3-(4-PYRIDYL)-2-Cyano-1-(1-ethyl-1-methylpropyl)-3-(4-pyridyl)guanidineDTXSID90217261Guanidine, 2-cyano-1-(1-ethyl-1-methylpropyl)-3-(4-pyridyl)-RefChem:346945DTXCID90139752CHEMBL89180N-Cyano-N''-(3-methylpentan-3-yl)-N'-(pyridin-4-yl)guanidineGuanidine, N-cyano-N'-(1-ethyl-1-methylpropyl)-N''-4-pyridinyl-
Database identifiers
- CAS
67026-54-4- PubChem CID
- 48874
- DTXSID
DTXSID90217261- ChEMBL
CHEMBL89180- Nikkaji
- J78.470B
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 73.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 318
Physicochemical properties
- Melting point
- 174 · 174-175 °C
- Boiling point
- 362.3 · 362.3±34.0 °C(Predicted)
- Density
- 1.05 · 1.05±0.1 g/cm3(Predicted)
- pka
- 7.36 · 7.36±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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