methyl 2-amino-5-propylthiophene-3-carboxylate

• ChemBase ID: 26360
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: c1(c(sc(c1)CCC)N)C(=O)OC
• Canonical SMILES: CCCc1sc(c(c1)C(=O)OC)N
• InChI: InChI=1S/C9H13NO2S/c1-3-4-6-5-7(8(10)13-6)9(11)12-2/h5H,3-4,10H2,1-2H3
• InChIKey: MPMLOEOVNAKTOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-propylthiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-5-propylthiophene-3-carboxylate
• Synonyms: Methyl 2-amino-5-propylthiophene-3-carboxylate

Database IDs

• CAS Number: 343855-83-4
• MDL Number: MFCD01922107
• PubChem SID: 160989667
• PubChem CID: 2756545

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.279233
• Log P: 3.279233
• Molar Refractivity: 53.2307 cm^3
• Polarizability: 20.033478 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 18.542372
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.279233

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false