4-chloro-5-iodo-6-methylpyrimidin-2-amine

• ChemBase ID: 43304
• Molecular Formular: C5H5ClIN3
• Molecular Mass: 269.47077
• Monoisotopic Mass: 268.92167286
• SMILES: n1c(c(c(nc1N)C)I)Cl
• Canonical SMILES: Nc1nc(C)c(c(n1)Cl)I
• InChI: InChI=1S/C5H5ClIN3/c1-2-3(7)4(6)10-5(8)9-2/h1H3,(H2,8,9,10)
• InChIKey: FLHZBTLBILVJOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-iodo-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-chloro-5-iodo-6-methylpyrimidin-2-amine
• Synonyms: 4-Chloro-5-iodo-6-methylpyrimidin-2-amine; 2-Amino-4-chloro-5-iodo-6-methylpyrimidine; 4-Chloro-5-iodo-6-methyl-2-pyrimidinamine

Database IDs

• CAS Number: 897030-99-8
• MDL Number: MFCD12024467
• PubChem SID: 162048067
• PubChem CID: 11644720

CALCULATED PROPERTIES

• Acid pKa: 16.247263
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7797362
• LogD (pH = 7.4): 1.7840765
• Log P: 1.784132
• Molar Refractivity: 51.1888 cm^3
• Polarizability: 18.874437 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199 °C; 197-199°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%