methyl 2-amino-4-cyclopropylthiophene-3-carboxylate

• ChemBase ID: 236381
• Molecular Formular: C9H11NO2S
• Molecular Mass: 197.25414
• Monoisotopic Mass: 197.0510496
• SMILES: c1(c(csc1N)C1CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)scc1C1CC1
• InChI: InChI=1S/C9H11NO2S/c1-12-9(11)7-6(5-2-3-5)4-13-8(7)10/h4-5H,2-3,10H2,1H3
• InChIKey: DZTOLHKNXMQGPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-cyclopropylthiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-4-cyclopropylthiophene-3-carboxylate
• Synonyms: methyl 2-amino-4-cyclopropylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD10693820
• PubChem SID: 164292291
• PubChem CID: 5325006

CALCULATED PROPERTIES

• Acid pKa: 17.83998
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.525518
• LogD (pH = 7.4): 2.525518
• Log P: 2.525518
• Molar Refractivity: 51.438 cm^3
• Polarizability: 19.31674 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 2.806

Product Information

• Purity: 95%