ethyl N-{4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-yl}carbamate

• ChemBase ID: 116149
• Molecular Formular: C9H13N3O2S
• Molecular Mass: 227.28342
• Monoisotopic Mass: 227.07284767
• SMILES: c1(nc2c(s1)CNCC2)NC(=O)OCC
• Canonical SMILES: CCOC(=O)Nc1nc2c(s1)CNCC2
• InChI: InChI=1S/C9H13N3O2S/c1-2-14-9(13)12-8-11-6-3-4-10-5-7(6)15-8/h10H,2-5H2,1H3,(H,11,12,13)
• InChIKey: CDMVCUJRGZWXEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-{4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-yl}carbamate
• IUPAC Traditional name: ethyl N-{4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-yl}carbamate
• Synonyms: ethyl 4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamate hydrochloride

Database IDs

• PubChem SID: 162107022
• PubChem CID: 43593408

CALCULATED PROPERTIES

• Acid pKa: 12.116627
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2014048
• LogD (pH = 7.4): 0.5329747
• Log P: 1.2905983
• Molar Refractivity: 57.7388 cm^3
• Polarizability: 21.855425 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.772

Product Information

• Purity: 95+%
• Salt Data: HCl