2-(methylamino)-2-(thiophen-2-yl)acetic acid hydrochloride

• ChemBase ID: 143678
• Molecular Formular: C7H10ClNO2S
• Molecular Mass: 207.6778
• Monoisotopic Mass: 207.01207725
• SMILES: CNC(c1cccs1)C(=O)O.Cl
• Canonical SMILES: CNC(c1cccs1)C(=O)O.Cl
• InChI: InChI=1S/C7H9NO2S.ClH/c1-8-6(7(9)10)5-3-2-4-11-5;/h2-4,6,8H,1H3,(H,9,10);1H
• InChIKey: FTZQHWYLRWFTTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-2-(thiophen-2-yl)acetic acid hydrochloride
• IUPAC Traditional name: (methylamino)(thiophen-2-yl)acetic acid hydrochloride
• Synonyms: (Methylamino)(2-thienyl)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD18483572
• PubChem SID: 162237895
• PubChem CID: 50944369

CALCULATED PROPERTIES

• Acid pKa: 1.9813277
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3357034
• LogD (pH = 7.4): -1.3404291
• Log P: -1.3357627
• Molar Refractivity: 42.0258 cm^3
• Polarizability: 16.5922 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C7H10ClNO2S

DETAILS

Sigma Aldrich - CBR00942

Other Notes
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