2-amino-5-methylthiophene-3-carboxylic acid

• ChemBase ID: 71756
• Molecular Formular: C6H7NO2S
• Molecular Mass: 157.19028
• Monoisotopic Mass: 157.01974947
• SMILES: s1c(c(cc1C)C(=O)O)N
• Canonical SMILES: Cc1sc(c(c1)C(=O)O)N
• InChI: InChI=1S/C6H7NO2S/c1-3-2-4(6(8)9)5(7)10-3/h2H,7H2,1H3,(H,8,9)
• InChIKey: IRVJCXLYRSTUQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-methylthiophene-3-carboxylic acid
• IUPAC Traditional name: 2-amino-5-methylthiophene-3-carboxylic acid
• Synonyms: 2-Amino-5-methylthiophene-3-carboxylic acid; 2-Amino-5-methyl-3-thiophenecarboxylic acid; 2-amino-5-methyl-3-thiophenecarboxylic acid

Database IDs

• CAS Number: 41940-47-0
• MDL Number: MFCD05664138
• PubChem SID: 162037157
• PubChem CID: 21931591

CALCULATED PROPERTIES

• Acid pKa: 4.195088
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.72086626
• LogD (pH = 7.4): -0.99259114
• Log P: 2.0442016
• Molar Refractivity: 39.3366 cm^3
• Polarizability: 14.322381 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 1.507

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C6H7NO2S

DETAILS

Sigma Aldrich - CBR00110

Other Notes
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