dimethyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 11214
• Molecular Formular: C6H7NO2S
• Molecular Mass: 157.19028
• Monoisotopic Mass: 157.01974947
• SMILES: c1(c(nc(s1)C)C)C(=O)O
• Canonical SMILES: Cc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C6H7NO2S/c1-3-5(6(8)9)10-4(2)7-3/h1-2H3,(H,8,9)
• InChIKey: MQGBARXPCXAFRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: dimethyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2,4-Dimethylthiazole-5-carboxylic acid; 2,4-Dimethylthiazole-5-carboxylic acid; 2,4-Dimethyl-1,3-thiazole-5-carboxylic acid; 2,4-二甲基-1,3-噻唑-5-羧酸

Database IDs

• CAS Number: 53137-27-2
• MDL Number: MFCD00052943
• PubChem SID: 160974521; 24883200
• PubChem CID: 736488

CALCULATED PROPERTIES

• Acid pKa: 3.1291323
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7038577
• LogD (pH = 7.4): -2.7864337
• Log P: 0.54204684
• Molar Refractivity: 37.3389 cm^3
• Polarizability: 14.095572 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233-235(dec.)°C; 235 °C (dec.)
• Partition Coefficient: 0.81
• Hydrophobicity(logP): 1.329

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C6H7NO2S

DETAILS

Sigma Aldrich - 642509

Packaging
1, 5 g in glass bottle