1-[(3,4-dichlorophenyl)methyl]guanidine; sulfuric acid

• ChemBase ID: 239616
• Molecular Formular: C8H11Cl2N3O4S
• Molecular Mass: 316.16164
• Monoisotopic Mass: 314.98473221
• SMILES: S(=O)(=O)(O)O.C(=N)(NCc1cc(c(cc1)Cl)Cl)N
• Canonical SMILES: OS(=O)(=O)O.NC(=N)NCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C8H9Cl2N3.H2O4S/c9-6-2-1-5(3-7(6)10)4-13-8(11)12;1-5(2,3)4/h1-3H,4H2,(H4,11,12,13);(H2,1,2,3,4)
• InChIKey: QVKHHYVWLTZNCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dichlorophenyl)methyl]guanidine; sulfuric acid
• IUPAC Traditional name: 1-[(3,4-dichlorophenyl)methyl]guanidine; sulfuric acid
• Synonyms: 1-[(3,4-dichlorophenyl)methyl]guanidine; sulfuric acid

Database IDs

• MDL Number: MFCD22378766
• PubChem SID: 164295526
• PubChem CID: 71756442

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.44206673
• LogD (pH = 7.4): -0.43744448
• Log P: 1.9733329
• Molar Refractivity: 64.8556 cm^3
• Polarizability: 20.822258 Å^3
• Polar Surface Area: 61.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.57

Product Information

• Purity: 95%