4-methoxybenzene-1,3-diamine; sulfuric acid

• ChemBase ID: 107721
• Molecular Formular: C7H12N2O5S
• Molecular Mass: 236.24558
• Monoisotopic Mass: 236.04669249
• SMILES: OS(=O)(=O)O.COc1ccc(N)cc1N
• Canonical SMILES: OS(=O)(=O)O.COc1ccc(cc1N)N
• InChI: InChI=1S/C7H10N2O.H2O4S/c1-10-7-3-2-5(8)4-6(7)9;1-5(2,3)4/h2-4H,8-9H2,1H3;(H2,1,2,3,4)
• InChIKey: FDJQHYWUHGBBTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxybenzene-1,3-diamine; sulfuric acid
• IUPAC Traditional name: 2,4 diaminoanisole; sulfuric acid
• Synonyms: 4-Methoxybenzene-1,3-diamine sulfate; 2,5-DIAMINOANISOLE SULFATE TECHNICAL GRADE

Database IDs

• CAS Number: 39156-41-7
• EC Number: 254-323-9
• MDL Number: MFCD00012978
• PubChem SID: 162094861
• PubChem CID: 38221

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.25647333
• LogD (pH = 7.4): 0.14903498
• Log P: 0.15772264
• Molar Refractivity: 41.922 cm^3
• Polarizability: 15.125279 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: ST2705000
• European Hazard Symbols: Toxic (T)
• Risk Statements: R:45
• Safety Statements: S:28-36/37/39-45-53

Product Information

• Purity: 95+%
• Grade: TECHNICAL