ethyl 2-(cyclopropylamino)-1,3-thiazole-4-carboxylate

• ChemBase ID: 277461
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: c1(nc(sc1)NC1CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)NC1CC1
• InChI: InChI=1S/C9H12N2O2S/c1-2-13-8(12)7-5-14-9(11-7)10-6-3-4-6/h5-6H,2-4H2,1H3,(H,10,11)
• InChIKey: WRPOUBFNFBYEOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(cyclopropylamino)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(cyclopropylamino)-1,3-thiazole-4-carboxylate
• Synonyms: ethyl 2-(cyclopropylamino)-1,3-thiazole-4-carboxylate

Database IDs

• MDL Number: MFCD19686442
• PubChem SID: 164333371
• PubChem CID: 15053551

CALCULATED PROPERTIES

• Acid pKa: 14.81789
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8007478
• LogD (pH = 7.4): 1.8007662
• Log P: 1.8007665
• Molar Refractivity: 54.5466 cm^3
• Polarizability: 20.396582 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 1.868

Product Information

• Purity: 95%