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

• ChemBase ID: 115573
• Molecular Formular: C7H11NO2S
• Molecular Mass: 173.23274
• Monoisotopic Mass: 173.0510496
• SMILES: C1(=C(CC(S1)C)N)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(N)CC(S1)C
• InChI: InChI=1S/C7H11NO2S/c1-4-3-5(8)6(11-4)7(9)10-2/h4H,3,8H2,1-2H3
• InChIKey: LPYZNWJFABEWMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986663
• PubChem SID: 162100913
• PubChem CID: 44116760

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.12329804
• LogD (pH = 7.4): -0.12060199
• Log P: -0.12056751
• Molar Refractivity: 46.9252 cm^3
• Polarizability: 17.666061 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.151

Product Information

• Purity: 95+%