2-(4-bromothiophen-2-yl)-2-(dimethylamino)acetic acid hydrochloride

• ChemBase ID: 284213
• Molecular Formular: C8H11BrClNO2S
• Molecular Mass: 300.60044
• Monoisotopic Mass: 298.93823928
• SMILES: c1(C(C(=O)O)N(C)C)cc(cs1)Br.Cl
• Canonical SMILES: CN(C(c1scc(c1)Br)C(=O)O)C.Cl
• InChI: InChI=1S/C8H10BrNO2S.ClH/c1-10(2)7(8(11)12)6-3-5(9)4-13-6;/h3-4,7H,1-2H3,(H,11,12);1H
• InChIKey: KYELIEUJNWFPML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromothiophen-2-yl)-2-(dimethylamino)acetic acid hydrochloride
• IUPAC Traditional name: (4-bromothiophen-2-yl)(dimethylamino)acetic acid hydrochloride
• Synonyms: 2-(4-bromothiophen-2-yl)-2-(dimethylamino)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD20502102
• PubChem SID: 180669744
• PubChem CID: 54595908

CALCULATED PROPERTIES

• Acid pKa: 0.7482481
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.44400594
• LogD (pH = 7.4): -0.45524818
• Log P: -0.4439199
• Molar Refractivity: 54.9433 cm^3
• Polarizability: 21.386242 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): -0.022

Product Information

• Purity: 95%