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

• ChemBase ID: 294148
• Molecular Formular: C7H12N2O5S
• Molecular Mass: 236.24558
• Monoisotopic Mass: 236.04669249
• SMILES: Nc1ccc(N)cc1OC.O=S(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.COc1cc(N)ccc1N
• InChI: InChI=1S/C7H10N2O.H2O4S/c1-10-7-4-5(8)2-3-6(7)9;1-5(2,3)4/h2-4H,8-9H2,1H3;(H2,1,2,3,4)
• InChIKey: HAGUXKMTUITVQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxybenzene-1,4-diamine; sulfuric acid
• IUPAC Traditional name: 1,4-benzenediamine, 2-methoxy-; sulfuric acid
• Synonyms: 2-Methoxybenzene-1,4-diamine sulfate

Database IDs

• CAS Number: 66671-82-7
• MDL Number: MFCD00013114
• PubChem SID: 180679679
• PubChem CID: 92374

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5513081
• LogD (pH = 7.4): 0.13531063
• Log P: 0.15772264
• Molar Refractivity: 41.922 cm^3
• Polarizability: 15.124957 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%