5-amino-2-methylphenol; sulfuric acid

• ChemBase ID: 286914
• Molecular Formular: C7H11NO5S
• Molecular Mass: 221.23094
• Monoisotopic Mass: 221.03579346
• SMILES: Oc1cc(N)ccc1C.O=S(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.Nc1ccc(c(c1)O)C
• InChI: InChI=1S/C7H9NO.H2O4S/c1-5-2-3-6(8)4-7(5)9;1-5(2,3)4/h2-4,9H,8H2,1H3;(H2,1,2,3,4)
• InChIKey: OOUDTDWQXPSATC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-methylphenol; sulfuric acid
• IUPAC Traditional name: 5-amino-o-cresol; sulfuric acid
• Synonyms: 5-Amino-2-methylphenol sulfate

Database IDs

• CAS Number: 183293-62-1
• MDL Number: MFCD06658523
• PubChem SID: 180672445
• PubChem CID: 44181816

CALCULATED PROPERTIES

• Acid pKa: 10.092616
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3146337
• LogD (pH = 7.4): 1.3527744
• Log P: 1.3541759
• Molar Refractivity: 37.7805 cm^3
• Polarizability: 13.83566 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%