1-N-(4-aminophenyl)benzene-1,4-diamine sulfuric acid hydrate

• ChemBase ID: 89382
• Molecular Formular: C12H17N3O5S
• Molecular Mass: 315.34548
• Monoisotopic Mass: 315.08889166
• SMILES: N(c1ccc(cc1)N)c1ccc(cc1)N.S(=O)(=O)(O)O.O
• Canonical SMILES: OS(=O)(=O)O.Nc1ccc(cc1)Nc1ccc(cc1)N.O
• InChI: InChI=1S/C12H13N3.H2O4S.H2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;1-5(2,3)4;/h1-8,15H,13-14H2;(H2,1,2,3,4);1H2
• InChIKey: UYXSZRUMZNDZKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(4-aminophenyl)benzene-1,4-diamine sulfuric acid hydrate
• IUPAC Traditional name: 1-N-(4-aminophenyl)benzene-1,4-diamine sulfuric acid hydrate
• Synonyms: 4,4'-Iminodianiline sulphate hydrate; N-(4-Aminophenyl)benzene-1,4-diamine sulphate hydrate; 4,4'-Diaminodiphenylamine sulphate hydrate 97+%

Database IDs

• MDL Number: MFCD08273733
• PubChem SID: 162076262
• PubChem CID: 51342005

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3083235
• LogD (pH = 7.4): 1.7469602
• Log P: 1.7553197
• Molar Refractivity: 63.945 cm^3
• Polarizability: 23.360455 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300°C

Safety Information

• Storage Warning: Harmful/Irritant/Hygroscopic/Moisture Sensitive/Store under Argon