methyl 3-amino-3-(5-chlorothiophen-2-yl)propanoate

• ChemBase ID: 277437
• Molecular Formular: C8H10ClNO2S
• Molecular Mass: 219.6885
• Monoisotopic Mass: 219.01207725
• SMILES: s1c(ccc1Cl)C(CC(=O)OC)N
• Canonical SMILES: COC(=O)CC(c1ccc(s1)Cl)N
• InChI: InChI=1S/C8H10ClNO2S/c1-12-8(11)4-5(10)6-2-3-7(9)13-6/h2-3,5H,4,10H2,1H3
• InChIKey: YKYWSBSBRGBNAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-3-(5-chlorothiophen-2-yl)propanoate
• IUPAC Traditional name: methyl 3-amino-3-(5-chlorothiophen-2-yl)propanoate
• Synonyms: methyl 3-amino-3-(5-chlorothiophen-2-yl)propanoate

Database IDs

• MDL Number: MFCD11186362
• PubChem SID: 164333347
• PubChem CID: 43146898

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.71240294
• LogD (pH = 7.4): 0.98039246
• Log P: 1.7025934
• Molar Refractivity: 50.6093 cm^3
• Polarizability: 20.647951 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.491

Product Information

• Purity: 95%