2-(thiophen-2-yl)pyrimidine-5-carbaldehyde

• ChemBase ID: 77507
• Molecular Formular: C9H6N2OS
• Molecular Mass: 190.22174
• Monoisotopic Mass: 190.02008382
• SMILES: n1c(ncc(c1)C=O)c1cccs1
• Canonical SMILES: O=Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C9H6N2OS/c12-6-7-4-10-9(11-5-7)8-2-1-3-13-8/h1-6H
• InChIKey: DCIBDJAGZUQNKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-2-yl)pyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2-(thiophen-2-yl)pyrimidine-5-carbaldehyde
• Synonyms: 2-(Thien-2-yl)pyrimidine-5-carboxaldehyde 97%; 2-thien-2-ylpyrimidine-5-carbaldehyde; 2-(2-thienyl)-5-pyrimidinecarbaldehyde

Database IDs

• CAS Number: 921939-12-0
• MDL Number: MFCD09817553
• PubChem SID: 162042379
• PubChem CID: 24229730

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7454579
• LogD (pH = 7.4): 1.7454584
• Log P: 1.7454584
• Molar Refractivity: 61.6073 cm^3
• Polarizability: 19.39306 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183-184°C

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 97%