methyl 4-amino-5-(cyanosulfanyl)-2-methoxybenzoate

• ChemBase ID: 173272
• Molecular Formular: C10H10N2O3S
• Molecular Mass: 238.263
• Monoisotopic Mass: 238.04121319
• SMILES: c1(cc(c(cc1OC)N)SC#N)C(=O)OC
• Canonical SMILES: N#CSc1cc(C(=O)OC)c(cc1N)OC
• InChI: InChI=1S/C10H10N2O3S/c1-14-8-4-7(12)9(16-5-11)3-6(8)10(13)15-2/h3-4H,12H2,1-2H3
• InChIKey: IRGMWPMUTWZIIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-5-(cyanosulfanyl)-2-methoxybenzoate
• IUPAC Traditional name: methyl 4-amino-5-(cyanosulfanyl)-2-methoxybenzoate
• Synonyms: 4-Amino-5-(cyanosulfanyl)-2-methoxybenzoic Acid Methyl Ester; Methyl 4-Amino-2-methoxy-5-thiocyanobenzoate

Database IDs

• CAS Number: 59168-56-8
• PubChem SID: 164229182
• PubChem CID: 100974

CALCULATED PROPERTIES

• Acid pKa: 17.706232
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2875187
• LogD (pH = 7.4): 1.2875252
• Log P: 1.2875253
• Molar Refractivity: 63.1123 cm^3
• Polarizability: 23.209446 Å^3
• Polar Surface Area: 85.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Solid
• Melting Point: 160-165°C