Basic information
- CAS
67026-61-3- Standard SMILES
CC(C)(C)N=C(NC#N)Nc1ccc(Cl)cn1- InChIKey
ATGSANDUJXUWDC-UHFFFAOYSA-N- Molecular formula
- C11H14ClN5
- Average molar mass
- 251.71 g/mol
- Monoisotopic mass
- 251.0937732
Names & identifiers
- Preferred name
- Guanidine, 1-tert-butyl-3-(5-chloro-2-pyridyl)-2-cyano-
- IUPAC
- 2-tert-butyl-1-(5-chloro-2-pyridinyl)-3-cyanoguanidine
- English name
- 1-tert-Butyl-3-(5-chloro-2-pyridyl)-2-cyanoguanidine
- Molecular formula
- C11H14ClN5
- Molecular weight
- 251.72
Names & synonyms
BRN 041066967026-61-3GUANIDINE, 1-tert-BUTYL-3-(5-CHLORO-2-PYRIDYL)-2-CYANO-1-tert-Butyl-3-(5-chloro-2-pyridyl)-2-cyanoguanidineDTXSID902172665-22-08-00457 (Beilstein Handbook Reference)RefChem:346930DTXCID90139757CHEMBL86713N''-tert-Butyl-N-(5-chloropyridin-2-yl)-N'-cyanoguanidineGuanidine, N-(5-chloro-2-pyridinyl)-N'-cyano-N''-(1,1-dimethylethyl)-
Database identifiers
- CAS
67026-61-3- PubChem CID
- 48877
- DTXSID
DTXSID90217266- ChEMBL
CHEMBL86713- Nikkaji
- J78.433H
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 73.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 324
Physicochemical properties
- Melting point
- 205 · 205-208 °C
- Boiling point
- 350.7 · 350.7±52.0 °C(Predicted)
- Density
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- pka
- 1.69 · 1.69±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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