2-(methylamino)-4H,9H-naphtho[2,3-d][1,3]thiazole-4,9-dione

• ChemBase ID: 63972
• Molecular Formular: C12H8N2O2S
• Molecular Mass: 244.26912
• Monoisotopic Mass: 244.03064851
• SMILES: CNc1sc2c(n1)C(=O)c1c(C2=O)cccc1
• Canonical SMILES: CNc1nc2c(s1)C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C12H8N2O2S/c1-13-12-14-8-9(15)6-4-2-3-5-7(6)10(16)11(8)17-12/h2-5H,1H3,(H,13,14)
• InChIKey: DDPGKZSOCTUHOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-4H,9H-naphtho[2,3-d][1,3]thiazole-4,9-dione
• IUPAC Traditional name: 2-(methylamino)naphtho[2,3-d][1,3]thiazole-4,9-dione
• Synonyms: 2-(Methylamino)naphtho[2,3-d]thiazole-4,9-dione

Database IDs

• CAS Number: 80937-12-8
• MDL Number: MFCD19443961
• PubChem SID: 162029711
• PubChem CID: 66521674

CALCULATED PROPERTIES

• Acid pKa: 15.353302
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2528136
• LogD (pH = 7.4): 2.2528167
• Log P: 2.2528167
• Molar Refractivity: 65.4386 cm^3
• Polarizability: 24.115164 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%