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

• ChemBase ID: 51057
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: s1c(nc2c1CC(CC2)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)C1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C10H14N2O2S/c1-2-14-9(13)6-3-4-7-8(5-6)15-10(11)12-7/h6H,2-5H2,1H3,(H2,11,12)
• InChIKey: SEWZIOVTGXEYEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 134136-00-8
• MDL Number: MFCD13195375
• PubChem SID: 162055820
• PubChem CID: 15101101

CALCULATED PROPERTIES

• Acid pKa: 16.618393
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6330976
• LogD (pH = 7.4): 1.6709133
• Log P: 1.6714188
• Molar Refractivity: 58.1942 cm^3
• Polarizability: 22.226118 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%