1-(2-amino-4-methylpyrimidin-5-yl)ethan-1-one

• ChemBase ID: 53789
• Molecular Formular: C7H9N3O
• Molecular Mass: 151.16586
• Monoisotopic Mass: 151.07456192
• SMILES: c1(C(=O)C)c(nc(nc1)N)C
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C7H9N3O/c1-4-6(5(2)11)3-9-7(8)10-4/h3H,1-2H3,(H2,8,9,10)
• InChIKey: LWZQQJIAMSDELT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-4-methylpyrimidin-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-amino-4-methylpyrimidin-5-yl)ethanone
• Synonyms: 5-Acetyl-2-amino-4-methylpyrimidine; 1-(2-amino-4-methylpyrimidin-5-yl)ethan-1-one; 5-Acetyl-2-amino-4-methylpyrimidine; 5-Acetyl-2-amino-4-methylpyrimidine 99%; 5-乙酰基-2-氨基-4-甲基嘧啶

Database IDs

• CAS Number: 66373-25-9
• MDL Number: MFCD00052621
• PubChem SID: 162058552
• PubChem CID: 459812

CALCULATED PROPERTIES

• Acid pKa: 15.529959
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.41465563
• LogD (pH = 7.4): -0.4114281
• Log P: -0.4113868
• Molar Refractivity: 42.363 cm^3
• Polarizability: 15.20599 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C; 226-227°C; 227°C
• Hydrophobicity(logP): -1.378

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 97%