bis(2-(2-hydroxyethyl)guanidine); sulfuric acid

• ChemBase ID: 276605
• Molecular Formular: C6H20N6O6S
• Molecular Mass: 304.3246
• Monoisotopic Mass: 304.11650339
• SMILES: S(=O)(=O)(O)O.C(=NCCO)(N)N.C(=NCCO)(N)N
• Canonical SMILES: OS(=O)(=O)O.OCCN=C(N)N.OCCN=C(N)N
• InChI: InChI=1S/2C3H9N3O.H2O4S/c2*4-3(5)6-1-2-7;1-5(2,3)4/h2*7H,1-2H2,(H4,4,5,6);(H2,1,2,3,4)
• InChIKey: LEFVEGMUBOYNON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-(2-hydroxyethyl)guanidine); sulfuric acid
• IUPAC Traditional name: bis(2-(2-hydroxyethyl)guanidine); sulfuric acid
• Synonyms: bis(2-(2-hydroxyethyl)guanidine); sulfuric acid

Database IDs

• MDL Number: MFCD19382245
• PubChem SID: 164332515
• PubChem CID: 54594262

CALCULATED PROPERTIES

• Acid pKa: 15.287942
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.1186776
• LogD (pH = 7.4): -4.11506
• Log P: -1.703265
• Molar Refractivity: 26.6329 cm^3
• Polarizability: 9.935602 Å^3
• Polar Surface Area: 84.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.932

Product Information

• Purity: 95%