2-methylbenzene-1,4-diamine sulfate

• ChemBase ID: 797391
• Molecular Formular: C7H10N2O4S--
• Molecular Mass: 218.2303
• Monoisotopic Mass: 218.03612781
• SMILES: S(=O)(=O)([O-])[O-].c1(c(cc(cc1)N)C)N
• Canonical SMILES: [O-]S(=O)(=O)[O-].Nc1ccc(c(c1)C)N
• InChI: InChI=1S/C7H10N2.H2O4S/c1-5-4-6(8)2-3-7(5)9;1-5(2,3)4/h2-4H,8-9H2,1H3;(H2,1,2,3,4)/p-2
• InChIKey: KZTWOUOZKZQDMN-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbenzene-1,4-diamine sulfate
• IUPAC Traditional name: 2,5-diaminotoluene sulfate
• Synonyms: 2-Methylbenzene-1,4-diaMine sulfate

Database IDs

• CAS Number: 615-50-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.20563631
• LogD (pH = 7.4): 0.77559495
• Log P: 0.8288153
• Molar Refractivity: 40.5 cm^3
• Polarizability: 14.38005 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%