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

• ChemBase ID: 146158
• Molecular Formular: C6H10Cl2N2O2
• Molecular Mass: 213.0618
• Monoisotopic Mass: 212.01193293
• SMILES: c1c(c(cc(c1N)O)O)N.Cl.Cl
• Canonical SMILES: Oc1cc(O)c(cc1N)N.Cl.Cl
• InChI: InChI=1S/C6H8N2O2.2ClH/c7-3-1-4(8)6(10)2-5(3)9;;/h1-2,9-10H,7-8H2;2*1H
• InChIKey: KUMOYHHELWKOCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-diaminobenzene-1,3-diol dihydrochloride
• IUPAC Traditional name: 4,6-diaminobenzene-1,3-diol dihydrochloride
• Synonyms: 4,6-Diaminoresorcinol dihydrochloride; 4,6-二氨基间苯二酚 二盐酸盐

Database IDs

• CAS Number: 16523-31-2
• MDL Number: MFCD00143239
• PubChem SID: 24873188; 162240357
• PubChem CID: 2733648

CALCULATED PROPERTIES

• Acid pKa: 10.838668
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.0560663
• LogD (pH = 7.4): -0.3181233
• 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

PROPERTIES

Physical Property

• Melting Point: 254 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: (H2N)2C6H2-1,3-(OH)2 · 2HCl

DETAILS

Sigma Aldrich - 498297

Packaging
5 g in glass bottle