methyl 3-amino-4,5-dihydrothiophene-2-carboxylate

• ChemBase ID: 113576
• Molecular Formular: C6H9NO2S
• Molecular Mass: 159.20616
• Monoisotopic Mass: 159.03539953
• SMILES: C1(=C(N)CCS1)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(N)CCS1
• InChI: InChI=1S/C6H9NO2S/c1-9-6(8)5-4(7)2-3-10-5/h2-3,7H2,1H3
• InChIKey: DPYPWIVLRCXERW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-4,5-dihydrothiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-4,5-dihydrothiophene-2-carboxylate
• Synonyms: methyl 3-amino-4,5-dihydrothiophene-2-carboxylate

Database IDs

• CAS Number: 167280-87-7
• MDL Number: MFCD01570139
• PubChem SID: 162098434
• PubChem CID: 717296

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.43621287
• LogD (pH = 7.4): -0.43340054
• Log P: -0.43336457
• Molar Refractivity: 42.4572 cm^3
• Polarizability: 15.834047 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.517

Product Information

• Purity: 95+%