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

• ChemBase ID: 239621
• Molecular Formular: C9H15N3O5S
• Molecular Mass: 277.2975
• Monoisotopic Mass: 277.0732416
• SMILES: S(=O)(=O)(O)O.C(=N)(NCc1cc(OC)ccc1)N
• Canonical SMILES: OS(=O)(=O)O.COc1cccc(c1)CNC(=N)N
• InChI: InChI=1S/C9H13N3O.H2O4S/c1-13-8-4-2-3-7(5-8)6-12-9(10)11;1-5(2,3)4/h2-5H,6H2,1H3,(H4,10,11,12);(H2,1,2,3,4)
• InChIKey: BZXULJDCLMDWJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methoxyphenyl)methyl]guanidine; sulfuric acid
• IUPAC Traditional name: 1-[(3-methoxyphenyl)methyl]guanidine; sulfuric acid
• Synonyms: 1-[(3-methoxyphenyl)methyl]guanidine; sulfuric acid

Database IDs

• MDL Number: MFCD05656339
• PubChem SID: 164295531
• PubChem CID: 71756443

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8078623
• LogD (pH = 7.4): -1.8059599
• Log P: 0.60757226
• Molar Refractivity: 61.7092 cm^3
• Polarizability: 19.522747 Å^3
• Polar Surface Area: 71.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.183

Product Information

• Purity: 95%