2-amino-5,5-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one

• ChemBase ID: 12713
• Molecular Formular: C9H12N2OS
• Molecular Mass: 196.26938
• Monoisotopic Mass: 196.06703401
• SMILES: s1c(nc2c1C(=O)CC(C2)(C)C)N
• Canonical SMILES: O=C1CC(C)(C)Cc2c1sc(n2)N
• InChI: InChI=1S/C9H12N2OS/c1-9(2)3-5-7(6(12)4-9)13-8(10)11-5/h3-4H2,1-2H3,(H2,10,11)
• InChIKey: KFWIDHVBJCCTNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5,5-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one
• IUPAC Traditional name: 2-amino-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
• Synonyms: 2-Amino-5,5-dimethyl-5,6-dihydrobenzothiazol-7(4H)-one; 2-amino-5,5-dimethyl-5,6-dihydrobenzo[d]thiazol-7(4H)-one; 2-Amino-5,5-dimethyl-5,6-dihydro-4H-benzothiazol-7-one

Database IDs

• CAS Number: 1629-95-4
• MDL Number: MFCD00170187
• PubChem SID: 160976020
• PubChem CID: 587874

CALCULATED PROPERTIES

• Acid pKa: 15.538043
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3868884
• LogD (pH = 7.4): 1.3886408
• Log P: 1.388663
• Molar Refractivity: 52.0928 cm^3
• Polarizability: 19.661367 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Partition Coefficient: 1.807
• Hydrophobicity(logP): 1.654

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%