1-cyano-3-(propan-2-yl)guanidine

• ChemBase ID: 165062
• Molecular Formular: C5H10N4
• Molecular Mass: 126.1597
• Monoisotopic Mass: 126.09054634
• SMILES: CC(NC(=N)NC#N)C
• Canonical SMILES: N#CNC(=N)NC(C)C
• InChI: InChI=1S/C5H10N4/c1-4(2)9-5(7)8-3-6/h4H,1-2H3,(H3,7,8,9)
• InChIKey: SRUGWSFEPMKUAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyano-3-(propan-2-yl)guanidine
• IUPAC Traditional name: 1-cyano-3-isopropylguanidine
• Synonyms: N-Cyano-N'-(1-methylethyl)guanidine; Isopropyldicyandiamide; 3-Cyano-1-isopropylguanidine; NSC 643485; 1-Cyano-3-isopropylguanidine

Database IDs

• CAS Number: 44830-55-9
• PubChem SID: 162259195
• PubChem CID: 370391

CALCULATED PROPERTIES

• Acid pKa: 10.020517
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.3301635
• LogD (pH = 7.4): -1.8123845
• Log P: 0.07227926
• Molar Refractivity: 45.5343 cm^3
• Polarizability: 12.808208 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethylformamide; DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 87-89°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - C955800

An intermediate commonly used for the synthesis of guanide derivatives.An Impurity in the synthesis of Chlorguanide (C329500).

REFERENCES

• Jensen, N., et al.: J. Med. Chem., 44, 3925 (2001)
• Paci, A., et al.: J. Pharm. Biomed. Anal., 27, 1 (2001)