tert-butyl 3-(aminomethyl)thiophene-2-carboxylate

• ChemBase ID: 89286
• Molecular Formular: C10H15NO2S
• Molecular Mass: 213.2966
• Monoisotopic Mass: 213.08234973
• SMILES: s1c(c(cc1)CN)C(=O)OC(C)(C)C
• Canonical SMILES: NCc1ccsc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H15NO2S/c1-10(2,3)13-9(12)8-7(6-11)4-5-14-8/h4-5H,6,11H2,1-3H3
• InChIKey: WJGCUJNNRITMKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(aminomethyl)thiophene-2-carboxylate
• IUPAC Traditional name: tert-butyl 3-(aminomethyl)thiophene-2-carboxylate
• Synonyms: 3-(Aminomethyl)-2-(tert-butoxycarbonyl)thiophene; tert-Butyl 3-(aminomethyl)-2-thenoate; tert-Butyl 3-(aminomethyl)thiophene-2-carboxylate

Database IDs

• CAS Number: 887594-90-3
• PubChem SID: 162076167
• PubChem CID: 53364065

CALCULATED PROPERTIES

• Molar Refractivity: 57.2522 cm^3
• Polarizability: 22.324224 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.77423483
• LogD (pH = 7.4): 0.6676863
• Log P: 2.0693321

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold