methyl 3-[(thiophen-2-ylmethyl)amino]propanoate

• ChemBase ID: 24420
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: s1c(ccc1)CNCCC(=O)OC
• Canonical SMILES: COC(=O)CCNCc1cccs1
• InChI: InChI=1S/C9H13NO2S/c1-12-9(11)4-5-10-7-8-3-2-6-13-8/h2-3,6,10H,4-5,7H2,1H3
• InChIKey: KKUIFUZJHVJQPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(thiophen-2-ylmethyl)amino]propanoate
• IUPAC Traditional name: methyl 3-[(thiophen-2-ylmethyl)amino]propanoate
• Synonyms: Methyl 3-[(2-thienylmethyl)amino]propanoate

Database IDs

• MDL Number: MFCD10687315
• PubChem SID: 160987727
• PubChem CID: 23369385

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5855639
• LogD (pH = 7.4): 0.0392674
• Log P: 1.3053662
• Molar Refractivity: 51.749 cm^3
• Polarizability: 20.496614 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false