5-methyl-1,3-thiazole-2-carbaldehyde

• ChemBase ID: 59485
• Molecular Formular: C5H5NOS
• Molecular Mass: 127.1643
• Monoisotopic Mass: 127.00918479
• SMILES: n1c(sc(c1)C)C=O
• Canonical SMILES: Cc1cnc(s1)C=O
• InChI: InChI=1S/C5H5NOS/c1-4-2-6-5(3-7)8-4/h2-3H,1H3
• InChIKey: UUIAJFQYWAFZEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,3-thiazole-2-carbaldehyde
• IUPAC Traditional name: 5-methyl-1,3-thiazole-2-carbaldehyde
• Synonyms: 2-Formyl-5-methyl-1,3-thiazole; 5-Methyl-1,3-thiazole-2-carboxaldehyde; 5-Methyl-1,3-thiazole-2-carbaldehyde; 5-Methylthiazole-2-carbaldehyde

Database IDs

• CAS Number: 13838-78-3
• MDL Number: MFCD08060733
• PubChem SID: 162064248
• PubChem CID: 13968795

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6566123
• LogD (pH = 7.4): 1.6566391
• Log P: 1.6566395
• Molar Refractivity: 32.3707 cm^3
• Polarizability: 11.83778 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80-81°C/7.5mm

Safety Information

• Storage Warning: Harmful/Irritant/Moisture Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%