4-amino-2-methoxybenzene-1-thiol

• ChemBase ID: 285775
• Molecular Formular: C7H9NOS
• Molecular Mass: 155.21746
• Monoisotopic Mass: 155.04048491
• SMILES: c1(cc(N)ccc1S)OC
• Canonical SMILES: COc1cc(N)ccc1S
• InChI: InChI=1S/C7H9NOS/c1-9-6-4-5(8)2-3-7(6)10/h2-4,10H,8H2,1H3
• InChIKey: BRTCRDOAPARZKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-methoxybenzene-1-thiol
• IUPAC Traditional name: 4-amino-2-methoxybenzenethiol
• Synonyms: 4-amino-2-methoxybenzene-1-thiol

Database IDs

• MDL Number: MFCD18825707
• PubChem SID: 180671306
• PubChem CID: 19392029

CALCULATED PROPERTIES

• Acid pKa: 6.3486385
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1102978
• LogD (pH = 7.4): 0.23160562
• Log P: 1.0755872
• Molar Refractivity: 45.2314 cm^3
• Polarizability: 17.027071 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 1.423

Product Information

• Purity: 95%