• ChemBase ID: 91031
• Molecular Formular: C8H11BrN3O4S
• Molecular Mass: 325.15964
• Monoisotopic Mass: 323.96536385
• SMILES: Brc1cccc(c1)CNC(=N)[NH2+].[O-]S(=O)(=O)O
• Canonical SMILES: [O-]S(=O)(=O)O.Brc1cccc(c1)CNC(=N)[NH2+]
• InChI: InChI=1S/C8H10BrN3.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: JKFZDMLFJVXWBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• Synonyms: 3-Bromobenzylguanidinium sulphate

Database IDs

• CAS Number: 90151-50-1
• MDL Number: MFCD00040820
• PubChem SID: 162077735
• PubChem CID: 2735536

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.88141435
• LogD (pH = 7.4): -0.87763834
• Log P: 1.5339961
• Molar Refractivity: 74.1616 cm^3
• Polarizability: 20.128368 Å^3
• Polar Surface Area: 63.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-175°C

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - OR6468

Radiopharmaceutical precursor