4,6-diaminobenzene-1,3-diol hydrochloride

• ChemBase ID: 796957
• Molecular Formular: C6H9ClN2O2
• Molecular Mass: 176.60086
• Monoisotopic Mass: 176.03525522
• SMILES: Cl.c1(cc(c(cc1N)N)O)O
• Canonical SMILES: Oc1cc(O)c(cc1N)N.Cl
• InChI: InChI=1S/C6H8N2O2.ClH/c7-3-1-4(8)6(10)2-5(3)9;/h1-2,9-10H,7-8H2;1H
• InChIKey: GAKFXHZPQGSWHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-diaminobenzene-1,3-diol hydrochloride
• IUPAC Traditional name: 4,6-diaminobenzene-1,3-diol hydrochloride
• Synonyms: 4,6-DiaMinobenzene-1,3-diol hydrochloride

Database IDs

• CAS Number: 16523-31-2

CALCULATED PROPERTIES

• Log P: -0.29173672
• Molar Refractivity: 39.4206 cm^3
• Polarizability: 13.851284 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 10.838668
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.0560663
• LogD (pH = 7.4): -0.3181233

PROPERTIES

Product Information

• Purity: 97%