methyl 5-(aminomethyl)thiophene-2-carboxylate

• ChemBase ID: 810378
• Molecular Formular: C7H9NO2S
• Molecular Mass: 171.21686
• Monoisotopic Mass: 171.03539953
• SMILES: s1c(ccc1CN)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(s1)CN
• InChI: InChI=1S/C7H9NO2S/c1-10-7(9)6-3-2-5(4-8)11-6/h2-3H,4,8H2,1H3
• InChIKey: KEAKUFQPSKQXOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(aminomethyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 5-(aminomethyl)thiophene-2-carboxylate
• Synonyms: METHYL 5-(AMINOMETHYL)THIOPHENE-2-CARBOXYLATE

Database IDs

• CAS Number: 75985-18-1

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -1.537994
• LogD (pH = 7.4): 0.070562616
• Log P: 1.147812
• Molar Refractivity: 43.2307 cm^3
• Polarizability: 16.82926 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Product Information

• Purity: 98%