2-chloro-5-methylpyrimidin-4-amine

• ChemBase ID: 64452
• Molecular Formular: C5H6ClN3
• Molecular Mass: 143.57424
• Monoisotopic Mass: 143.02502489
• SMILES: n1c(c(cnc1Cl)C)N
• Canonical SMILES: Clc1ncc(c(n1)N)C
• InChI: InChI=1S/C5H6ClN3/c1-3-2-8-5(6)9-4(3)7/h2H,1H3,(H2,7,8,9)
• InChIKey: ZCQWIJBRCXQUNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-methylpyrimidin-4-amine
• IUPAC Traditional name: 2-chloro-5-methylpyrimidin-4-amine
• Synonyms: 2-Chloro-5-methyl-4-pyrimidinamine; 4-Amino-2-chloro-5-methylpyrimidine, Technical grade >80%; 6-Amino-2-Chloro-5-Methyl pyrimidine; 2-Chloro-5-methylpyrimidin-4-amine; 4-Amino-2-chloro-5-methylpyrimidine

Database IDs

• CAS Number: 14394-70-8
• MDL Number: MFCD02683249
• PubChem SID: 162030191
• PubChem CID: 4302175

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2366902
• LogD (pH = 7.4): 1.2372319
• Log P: 1.2372388
• Molar Refractivity: 38.276 cm^3
• Polarizability: 13.485639 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: White to Off White Solid
• Melting Point: >180°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%; 98%

DETAILS

Toronto Research Chemicals - A603470

Contains up to 20% 4-Chloro-5-methyl-4-pyrimidinamine.