5-iodo-4,6-dimethylpyrimidin-2-amine

• ChemBase ID: 71247
• Molecular Formular: C6H8IN3
• Molecular Mass: 249.05229
• Monoisotopic Mass: 248.97629527
• SMILES: c1(nc(c(c(n1)C)I)C)N
• Canonical SMILES: Nc1nc(C)c(c(n1)C)I
• InChI: InChI=1S/C6H8IN3/c1-3-5(7)4(2)10-6(8)9-3/h1-2H3,(H2,8,9,10)
• InChIKey: TVGLWQPITVHTRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-4,6-dimethylpyrimidin-2-amine
• IUPAC Traditional name: 5-iodo-4,6-dimethylpyrimidin-2-amine
• Synonyms: 4,6-Dimethyl-5-iodo-2-pyrimidinamine; 2-Amino-4,6-dimethyl-5-iodopyrimidine; 2-Amino-5-iodo-4,6-dimethylpyrimidine; 2-氨基-4,6-二甲基-5-碘嘧啶

Database IDs

• CAS Number: 2033-47-8
• MDL Number: MFCD06798227
• PubChem SID: 162036837
• PubChem CID: 619288

CALCULATED PROPERTIES

• Acid pKa: 16.88056
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0277641
• LogD (pH = 7.4): 1.0904186
• Log P: 1.0912803
• Molar Refractivity: 49.9142 cm^3
• Polarizability: 18.516088 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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%