2-(propan-2-yl)pyrimidine-4-carbaldehyde

• ChemBase ID: 143838
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: CC(C)c1nccc(n1)C=O
• Canonical SMILES: O=Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C8H10N2O/c1-6(2)8-9-4-3-7(5-11)10-8/h3-6H,1-2H3
• InChIKey: IXTUBCRXFCUJQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)pyrimidine-4-carbaldehyde
• IUPAC Traditional name: 2-isopropylpyrimidine-4-carbaldehyde
• Synonyms: 2-Isopropyl-4-pyrimidinecarbaldehyde; 2-isopropyl-4-pyrimidinecarbaldehyde; 2-(PROPAN-2-YL)PYRIMIDINE-4-CARBALDEHYDE

Database IDs

• CAS Number: 944901-13-7
• MDL Number: MFCD10696974
• PubChem SID: 162238055
• PubChem CID: 28065128

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.222551
• LogD (pH = 7.4): 2.2225604
• Log P: 2.2225606
• Molar Refractivity: 42.7469 cm^3
• Polarizability: 15.892046 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8H10N2O

DETAILS

Sigma Aldrich - CBR00311

Other Notes
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