methyl 4-amino-2-[(furan-2-ylmethyl)amino]-1,3-thiazole-5-carboxylate

• ChemBase ID: 260237
• Molecular Formular: C10H11N3O3S
• Molecular Mass: 253.27764
• Monoisotopic Mass: 253.05211223
• SMILES: c1(c(nc(s1)NCc1occc1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(nc1N)NCc1ccco1
• InChI: InChI=1S/C10H11N3O3S/c1-15-9(14)7-8(11)13-10(17-7)12-5-6-3-2-4-16-6/h2-4H,5,11H2,1H3,(H,12,13)
• InChIKey: MDMMPWKYTPYVIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-2-[(furan-2-ylmethyl)amino]-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: methyl 4-amino-2-[(furan-2-ylmethyl)amino]-1,3-thiazole-5-carboxylate
• Synonyms: methyl 4-amino-2-[(furan-2-ylmethyl)amino]-1,3-thiazole-5-carboxylate

Database IDs

• MDL Number: MFCD12197147
• PubChem SID: 164316147
• PubChem CID: 45791525

CALCULATED PROPERTIES

• Acid pKa: 12.729374
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1251593
• LogD (pH = 7.4): 2.1252315
• Log P: 2.1252344
• Molar Refractivity: 64.7603 cm^3
• Polarizability: 23.254833 Å^3
• Polar Surface Area: 90.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 2.226

Product Information

• Purity: 95%