ethyl 2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate

• ChemBase ID: 43917
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: c12nc(sc2CCCC1C(=O)OCC)N
• Canonical SMILES: CCOC(=O)C1CCCc2c1nc(s2)N
• InChI: InChI=1S/C10H14N2O2S/c1-2-14-9(13)6-4-3-5-7-8(6)12-10(11)15-7/h6H,2-5H2,1H3,(H2,11,12)
• InChIKey: NNEBHSVVRNIDMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
• Synonyms: Ethyl 2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate

Database IDs

• CAS Number: 76263-11-1
• MDL Number: MFCD08689777
• PubChem SID: 162048680
• PubChem CID: 12686067

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.0915287
• LogD (pH = 7.4): 2.1820588
• Log P: 2.1833532
• Molar Refractivity: 58.246 cm^3
• Polarizability: 22.149422 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 17.566818
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 173 - 174 °C; 173-174°C
• Partition Coefficient: 1.512

Safety Information

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

Product Information

• Purity: >95%; 95+%