pyrimidine-2-carboximidamide

• ChemBase ID: 51918
• Molecular Formular: C5H6N4
• Molecular Mass: 122.12794
• Monoisotopic Mass: 122.05924621
• SMILES: c1(C(=N)N)ncccn1
• Canonical SMILES: NC(=N)c1ncccn1
• InChI: InChI=1S/C5H6N4/c6-4(7)5-8-2-1-3-9-5/h1-3H,(H3,6,7)
• InChIKey: SZSKAHAHBFDQKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidine-2-carboximidamide
• IUPAC Traditional name: pyrimidine-2-carboximidamide
• Synonyms: Pyrimidine-2-carboximidamide; Pyrimidine-2-carboximidamide; Pyrimidine-2-carboxamidine; 2-pyrimidinecarboximidamide

Database IDs

• CAS Number: 45695-56-5; 138588-40-6
• MDL Number: MFCD09755980
• PubChem SID: 162056681
• PubChem CID: 9794060

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9545622
• LogD (pH = 7.4): -0.27212358
• Log P: -0.2501793
• Molar Refractivity: 44.0557 cm^3
• Polarizability: 12.255288 Å^3
• Polar Surface Area: 75.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164 °C; 162-164°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%