(3,5-diaminophenyl)methanol dihydrochloride

• ChemBase ID: 147147
• Molecular Formular: C7H12Cl2N2O
• Molecular Mass: 211.08898
• Monoisotopic Mass: 210.03266837
• SMILES: c1c(cc(cc1N)N)CO.Cl.Cl
• Canonical SMILES: OCc1cc(N)cc(c1)N.Cl.Cl
• InChI: InChI=1S/C7H10N2O.2ClH/c8-6-1-5(4-10)2-7(9)3-6;;/h1-3,10H,4,8-9H2;2*1H
• InChIKey: JPEQTVYJBMDSFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-diaminophenyl)methanol dihydrochloride
• IUPAC Traditional name: (3,5-diaminophenyl)methanol dihydrochloride
• Synonyms: 3,5-Diaminobenzyl alcohol dihydrochloride; 3,5-二氨基苯甲醇 二盐酸盐

Database IDs

• CAS Number: 28150-15-4
• EC Number: 248-868-1
• MDL Number: MFCD00012982
• PubChem SID: 162241338; 24852815
• PubChem CID: 3015404

CALCULATED PROPERTIES

• Acid pKa: 15.209696
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.5955162
• LogD (pH = 7.4): -0.45409516
• Log P: -0.45195585
• Molar Refractivity: 42.2747 cm^3
• Polarizability: 15.063037 Å^3
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Linear Formula: (H2N)2C6H3CH2OH·2HCl

DETAILS

Sigma Aldrich - 213977

Packaging
1, 10 g in glass bottle