methyl 3-amino-3-(thiophen-2-yl)propanoate

• ChemBase ID: 42158
• Molecular Formular: C8H11NO2S
• Molecular Mass: 185.24344
• Monoisotopic Mass: 185.0510496
• SMILES: C(C(=O)OC)C(c1sccc1)N
• Canonical SMILES: COC(=O)CC(c1cccs1)N
• InChI: InChI=1S/C8H11NO2S/c1-11-8(10)5-6(9)7-3-2-4-12-7/h2-4,6H,5,9H2,1H3
• InChIKey: AJNFOBUKNGRRKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-3-(thiophen-2-yl)propanoate
• IUPAC Traditional name: methyl 3-amino-3-(thiophen-2-yl)propanoate
• Synonyms: Methyl 3-amino-3-(2-thienyl)propanoate; methyl 3-amino-3-(thiophen-2-yl)propanoate

Database IDs

• CAS Number: 1586-41-0
• MDL Number: MFCD03001286
• PubChem SID: 162046921
• PubChem CID: 2764295

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6636353
• LogD (pH = 7.4): -0.009387593
• Log P: 0.9325528
• Molar Refractivity: 46.6446 cm^3
• Polarizability: 18.663862 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Hydrophobicity(logP): 0.736

Safety Information

• Storage Condition: Store under N2 at -18°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%