5-[(methylamino)methyl]thiophene-2-carboxylic acid hydrochloride

• ChemBase ID: 55533
• Molecular Formular: C7H10ClNO2S
• Molecular Mass: 207.6778
• Monoisotopic Mass: 207.01207725
• SMILES: c1(sc(cc1)CNC)C(=O)O.Cl
• Canonical SMILES: CNCc1ccc(s1)C(=O)O.Cl
• InChI: InChI=1S/C7H9NO2S.ClH/c1-8-4-5-2-3-6(11-5)7(9)10;/h2-3,8H,4H2,1H3,(H,9,10);1H
• InChIKey: FEDZRZXMJAQOPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(methylamino)methyl]thiophene-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 5-[(methylamino)methyl]thiophene-2-carboxylic acid hydrochloride
• Synonyms: 5-[(Methylamino)methyl]thiophene-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD18071365
• PubChem SID: 162060296
• PubChem CID: 56773608

CALCULATED PROPERTIES

• Acid pKa: 2.763672
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2375607
• LogD (pH = 7.4): -1.2427242
• Log P: -1.2372705
• Molar Refractivity: 43.2362 cm^3
• Polarizability: 16.587996 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false