5-aminobenzene-1,3-diol hydrochloride

• ChemBase ID: 79580
• Molecular Formular: C6H8ClNO2
• Molecular Mass: 161.58622
• Monoisotopic Mass: 161.02435618
• SMILES: Nc1cc(cc(c1)O)O.Cl
• Canonical SMILES: Nc1cc(O)cc(c1)O.Cl
• InChI: InChI=1S/C6H7NO2.ClH/c7-4-1-5(8)3-6(9)2-4;/h1-3,8-9H,7H2;1H
• InChIKey: VNZZCDQPCQIUGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-aminobenzene-1,3-diol hydrochloride
• IUPAC Traditional name: 5-aminobenzene-1,3-diol hydrochloride
• Synonyms: 5-Aminobenzene-1,3-diol hydrochloride

Database IDs

• CAS Number: 6318-56-5
• MDL Number: MFCD00662897
• PubChem SID: 162044343
• PubChem CID: 459248

CALCULATED PROPERTIES

• Acid pKa: 9.554758
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.5328259
• LogD (pH = 7.4): 0.5341191
• Log P: 0.53718925
• Molar Refractivity: 34.7202 cm^3
• Polarizability: 12.691849 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; Tech