2-(4-bromothiophen-2-yl)-2-[(oxolan-2-ylmethyl)amino]acetic acid hydrochloride

• ChemBase ID: 284863
• Molecular Formular: C11H15BrClNO3S
• Molecular Mass: 356.6637
• Monoisotopic Mass: 354.96445403
• SMILES: c1(C(NCC2OCCC2)C(=O)O)cc(cs1)Br.Cl
• Canonical SMILES: OC(=O)C(c1scc(c1)Br)NCC1CCCO1.Cl
• InChI: InChI=1S/C11H14BrNO3S.ClH/c12-7-4-9(17-6-7)10(11(14)15)13-5-8-2-1-3-16-8;/h4,6,8,10,13H,1-3,5H2,(H,14,15);1H
• InChIKey: YMWQTDWBOGCSSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromothiophen-2-yl)-2-[(oxolan-2-ylmethyl)amino]acetic acid hydrochloride
• IUPAC Traditional name: (4-bromothiophen-2-yl)[(oxolan-2-ylmethyl)amino]acetic acid hydrochloride
• Synonyms: 2-(4-bromothiophen-2-yl)-2-[(oxolan-2-ylmethyl)amino]acetic acid hydrochloride

Database IDs

• MDL Number: MFCD20731161
• PubChem SID: 180670394
• PubChem CID: 56798522

CALCULATED PROPERTIES

• Acid pKa: 1.1823115
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.14920492
• LogD (pH = 7.4): -0.16411468
• Log P: -0.1491096
• Molar Refractivity: 67.9033 cm^3
• Polarizability: 26.878922 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.367

Product Information

• Purity: 95%