methyl 2-[5-(aminomethyl)thiophen-2-yl]acetate hydrochloride

• ChemBase ID: 245457
• Molecular Formular: C8H12ClNO2S
• Molecular Mass: 221.70438
• Monoisotopic Mass: 221.02772731
• SMILES: c1(sc(cc1)CN)CC(=O)OC.Cl
• Canonical SMILES: COC(=O)Cc1ccc(s1)CN.Cl
• InChI: InChI=1S/C8H11NO2S.ClH/c1-11-8(10)4-6-2-3-7(5-9)12-6;/h2-3H,4-5,9H2,1H3;1H
• InChIKey: NYMGUCJLWOBHGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[5-(aminomethyl)thiophen-2-yl]acetate hydrochloride
• IUPAC Traditional name: methyl 2-[5-(aminomethyl)thiophen-2-yl]acetate hydrochloride
• Synonyms: methyl 2-[5-(aminomethyl)thiophen-2-yl]acetate hydrochloride

Database IDs

• MDL Number: MFCD23144069
• PubChem SID: 164301367
• PubChem CID: 71757716

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9385022
• LogD (pH = 7.4): -0.5377784
• Log P: 0.9279774
• Molar Refractivity: 47.2821 cm^3
• Polarizability: 18.66321 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.418

Product Information

• Purity: 95%