4-amino-2-methoxyphenol hydrochloride

• ChemBase ID: 160232
• Molecular Formular: C7H10ClNO2
• Molecular Mass: 175.6128
• Monoisotopic Mass: 175.04000625
• SMILES: c1cc(cc(c1O)OC)N.Cl
• Canonical SMILES: COc1cc(N)ccc1O.Cl
• InChI: InChI=1S/C7H9NO2.ClH/c1-10-7-4-5(8)2-3-6(7)9;/h2-4,9H,8H2,1H3;1H
• InChIKey: WZXGGQHFVGTZQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-methoxyphenol hydrochloride
• IUPAC Traditional name: 4-amino-2-methoxyphenol hydrochloride
• Synonyms: 4-Amino-guaiacol Hydrochloride; 2-Methoxy-4-aminophenol Hydrochloride; 4-Hydroxy-3-methoxyaniline Hydrochloride; NSC 405988; 4-Amino-2-methoxyphenol Hydrochloride

Database IDs

• CAS Number: 4956-52-9
• PubChem SID: 162254367
• PubChem CID: 46780298

CALCULATED PROPERTIES

• Acid pKa: 10.851663
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5712732
• LogD (pH = 7.4): 0.6813083
• Log P: 0.6830833
• Molar Refractivity: 39.2025 cm^3
• Polarizability: 14.596716 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Off-White Solid
• Melting Point: >205°C (dec.)

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere