3-[(dimethylamino)methyl]thiophene-2-carboxylic acid hydrochloride

• ChemBase ID: 237169
• Molecular Formular: C8H12ClNO2S
• Molecular Mass: 221.70438
• Monoisotopic Mass: 221.02772731
• SMILES: c1(c(C(=O)O)scc1)CN(C)C.Cl
• Canonical SMILES: CN(Cc1ccsc1C(=O)O)C.Cl
• InChI: InChI=1S/C8H11NO2S.ClH/c1-9(2)5-6-3-4-12-7(6)8(10)11;/h3-4H,5H2,1-2H3,(H,10,11);1H
• InChIKey: ZNRCBRUYYNMHDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]thiophene-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 3-[(dimethylamino)methyl]thiophene-2-carboxylic acid hydrochloride
• Synonyms: 3-[(dimethylamino)methyl]thiophene-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD22369902
• PubChem SID: 164293079
• PubChem CID: 71755880

CALCULATED PROPERTIES

• Acid pKa: 2.4841814
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2451218
• LogD (pH = 7.4): -1.2685713
• Log P: -1.2455648
• Molar Refractivity: 48.7468 cm^3
• Polarizability: 18.413437 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): -1.087

Product Information

• Purity: 95%