2-amino-7,7-dimethyl-4H,5H,6H,7H,8H-[1,3]thiazolo[5,4-c]azepin-4-one

• ChemBase ID: 12714
• Molecular Formular: C9H13N3OS
• Molecular Mass: 211.28402
• Monoisotopic Mass: 211.07793305
• SMILES: c12c(nc(s1)N)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1sc(n2)N)(C)C
• InChI: InChI=1S/C9H13N3OS/c1-9(2)3-5-6(7(13)11-4-9)14-8(10)12-5/h3-4H2,1-2H3,(H2,10,12)(H,11,13)
• InChIKey: KRPZAWRISMXVDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7,7-dimethyl-4H,5H,6H,7H,8H-[1,3]thiazolo[5,4-c]azepin-4-one
• IUPAC Traditional name: 2-amino-7,7-dimethyl-5H,6H,8H-[1,3]thiazolo[5,4-c]azepin-4-one
• Synonyms: 2-Amino-7,7-dimethyl-5,6,7,8-tetrahydro-thiazolo-[5,4-c]azepin-4-one

Database IDs

• MDL Number: MFCD00460521
• PubChem SID: 160976021
• PubChem CID: 611122

CALCULATED PROPERTIES

• Acid pKa: 13.619231
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.79399776
• LogD (pH = 7.4): 0.79544646
• Log P: 0.79546523
• Molar Refractivity: 55.5558 cm^3
• Polarizability: 20.63229 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false