1-(2-phenylethyl)guanidine; sulfuric acid

• ChemBase ID: 61469
• Molecular Formular: C9H15N3O4S
• Molecular Mass: 261.2981
• Monoisotopic Mass: 261.07832698
• SMILES: S(=O)(=O)(O)O.C(=N)(NCCc1ccccc1)N
• Canonical SMILES: OS(=O)(=O)O.NC(=N)NCCc1ccccc1
• InChI: InChI=1S/C9H13N3.H2O4S/c10-9(11)12-7-6-8-4-2-1-3-5-8;1-5(2,3)4/h1-5H,6-7H2,(H4,10,11,12);(H2,1,2,3,4)
• InChIKey: DITIPOXEWUGULB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenylethyl)guanidine; sulfuric acid
• IUPAC Traditional name: 1-(2-phenylethyl)guanidine; sulfuric acid
• Synonyms: 1-Phenethylguanidine hemisulfate

Database IDs

• MDL Number: MFCD01211469
• PubChem SID: 162027210
• PubChem CID: 13398164

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.3615438
• LogD (pH = 7.4): -1.3607255
• Log P: 1.0539047
• Molar Refractivity: 60.001 cm^3
• Polarizability: 18.776403 Å^3
• Polar Surface Area: 61.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false