2-amino-7-methyl-9H-thioxanthen-9-one

• ChemBase ID: 39787
• Molecular Formular: C14H11NOS
• Molecular Mass: 241.30824
• Monoisotopic Mass: 241.05613498
• SMILES: c1(=O)c2c(sc3c1cc(N)cc3)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c1c(s2)ccc(c1)N
• InChI: InChI=1S/C14H11NOS/c1-8-2-4-12-10(6-8)14(16)11-7-9(15)3-5-13(11)17-12/h2-7H,15H2,1H3
• InChIKey: VVQULFWWOHEBQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-methyl-9H-thioxanthen-9-one
• IUPAC Traditional name: 2-amino-7-methylthioxanthen-9-one
• Synonyms: 2-Amino-7-methyl-9H-thioxanthen-9-one

Database IDs

• CAS Number: 78160-12-0
• MDL Number: MFCD04117780
• PubChem SID: 161003094
• PubChem CID: 337138

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.3314416
• LogD (pH = 7.4): 3.3325834
• Log P: 3.332598
• Molar Refractivity: 73.0012 cm^3
• Polarizability: 27.199772 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 179 - 183 °C; 179-183°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%