N-Cyano-N'-(1,1-dimethylethyl)-N''-3-pyridinylguanidine
Basic information
- CAS
60559-94-6- Standard SMILES
CC(C)(C)N=C(NC#N)Nc1cccnc1- InChIKey
TXXOFXVEUPZZHB-UHFFFAOYSA-N- Molecular formula
- C11H15N5
- Average molar mass
- 217.27 g/mol
- Monoisotopic mass
- 217.1327455
Overview
structure given in first source
Names & identifiers
- Preferred name
- N-Cyano-N'-(1,1-dimethylethyl)-N''-3-pyridinylguanidine
- IUPAC
- 2-tert-butyl-1-cyano-3-pyridin-3-ylguanidine
- English name
- N'-cyano-N-(3-pyridyl)-N''-(t-butyl)guanidine
- Molecular formula
- C11H15N5
- Molecular weight
- 217.27
Names & synonyms
60559-94-6N'-cyano-N-(3-pyridyl)-N''-(t-butyl)guanidineP-1060DTXSID80209332RefChem:927093DTXCID00131823N-Cyano-N'-(1,1-dimethylethyl)-N''-3-pyridinylguanidineP 1060CGP 14877; P 1060 (pharmaceutical)1-tert-Butyl-2-cyano-3-(3-pyridyl)guanidineBRN 0479173Guanidine, N-cyano-N'-(1,1-dimethylethyl)-N''-3-pyridinyl-
Show more names
CGP-14877
CHEMBL75020orb3173858SCHEMBL6369800SCHEMBL9463611SCHEMBL9463613SCHEMBL9551254GUANIDINE, 1-tert-BUTYL-2-CYANO-3-(3-PYRIDYL)-TXXOFXVEUPZZHB-UHFFFAOYSA-N
Database identifiers
- CAS
60559-94-6- PubChem CID
- 43344
- DTXSID
DTXSID80209332- ChEMBL
CHEMBL75020- Nikkaji
- J78.436B
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 73.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 293
Physicochemical properties
- Melting point
- 204 · 204-205 °C
- Boiling point
- 332.8 · 332.8±34.0 °C(Predicted)
- Density
- 1.08 · 1.08±0.1 g/cm3(Predicted)
- pka
- 4.96 · 4.96±0.12(Predicted)
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Related reactions
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Compound notes
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