1-[(3-iodophenyl)methyl]guanidine; sulfuric acid

• ChemBase ID: 91030
• Molecular Formular: C8H12IN3O4S
• Molecular Mass: 373.16805
• Monoisotopic Mass: 372.95932488
• SMILES: N(Cc1cc(ccc1)I)C(=N)N.S(=O)(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.NC(=N)NCc1cccc(c1)I
• InChI: InChI=1S/C8H10IN3.H2O4S/c9-7-3-1-2-6(4-7)5-12-8(10)11;1-5(2,3)4/h1-4H,5H2,(H4,10,11,12);(H2,1,2,3,4)
• InChIKey: NMHJRGCKGFRFAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-iodophenyl)methyl]guanidine; sulfuric acid
• IUPAC Traditional name: 1-[(3-iodophenyl)methyl]guanidine; sulfuric acid
• Synonyms: N-(3-Iodobenzyl)guanidinium sulphate

Database IDs

• CAS Number: 103346-16-3
• MDL Number: MFCD00040821
• PubChem SID: 162077734
• PubChem CID: 2759362

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.7212071
• LogD (pH = 7.4): -0.7162314
• Log P: 1.694188
• Molar Refractivity: 68.6085 cm^3
• Polarizability: 22.160864 Å^3
• Polar Surface Area: 61.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-167°C

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - OR6467

Radiopharmaceutical precursor