pyrrolidine-1-carboximidamide; sulfuric acid

• ChemBase ID: 251881
• Molecular Formular: C5H13N3O4S
• Molecular Mass: 211.23942
• Monoisotopic Mass: 211.06267691
• SMILES: S(=O)(=O)(O)O.C(=N)(N1CCCC1)N
• Canonical SMILES: OS(=O)(=O)O.NC(=N)N1CCCC1
• InChI: InChI=1S/C5H11N3.H2O4S/c6-5(7)8-3-1-2-4-8;1-5(2,3)4/h1-4H2,(H3,6,7);(H2,1,2,3,4)
• InChIKey: YFQLHYLNOMNMMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolidine-1-carboximidamide; sulfuric acid
• IUPAC Traditional name: pyrrolidine-1-carboximidamide; sulfuric acid
• Synonyms: sulfuric acid compound with pyrrolidine-1-carboximidamide (1:1)

Database IDs

• CAS Number: 13932-58-6
• MDL Number: MFCD07838304
• PubChem SID: 164307791
• PubChem CID: 13221242

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.70691
• LogD (pH = 7.4): -2.7064862
• Log P: -0.29145607
• Molar Refractivity: 43.4691 cm^3
• Polarizability: 12.215329 Å^3
• Polar Surface Area: 53.11 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 349 - 351°C
• Hydrophobicity(logP): -0.524

Product Information

• Purity: 95%
• Salt Data: H2SO4