2-(dimethylamino)pyrimidine-5-carbaldehyde

• ChemBase ID: 13297
• Molecular Formular: C7H9N3O
• Molecular Mass: 151.16586
• Monoisotopic Mass: 151.07456192
• SMILES: c1(cnc(nc1)N(C)C)C=O
• Canonical SMILES: O=Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C7H9N3O/c1-10(2)7-8-3-6(5-11)4-9-7/h3-5H,1-2H3
• InChIKey: XBYXYDVSCMMJDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)pyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2-(dimethylamino)pyrimidine-5-carbaldehyde
• Synonyms: 2-(dimethylamino)pyrimidine-5-carbaldehyde; 2-(Dimethylamino)pyrimidine-5-carbaldehyde; 2-Dimethylamino-pyrimidine-5-carbaldehyde

Database IDs

• CAS Number: 55551-49-0
• MDL Number: MFCD03446733
• PubChem SID: 160976604
• PubChem CID: 795544

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5489378
• LogD (pH = 7.4): 0.54906607
• Log P: 0.5490677
• Molar Refractivity: 43.6809 cm^3
• Polarizability: 15.280691 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.549

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C7H9N3O

DETAILS

Sigma Aldrich - CBR00347

Other Notes
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Legal Information
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