6-chloro-N,N,2-trimethylpyrimidin-4-amine

• ChemBase ID: 44712
• Molecular Formular: C7H10ClN3
• Molecular Mass: 171.6274
• Monoisotopic Mass: 171.05632502
• SMILES: n1c(cc(nc1C)Cl)N(C)C
• Canonical SMILES: Clc1cc(nc(n1)C)N(C)C
• InChI: InChI=1S/C7H10ClN3/c1-5-9-6(8)4-7(10-5)11(2)3/h4H,1-3H3
• InChIKey: MEFOLQWSRBDONE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N,N,2-trimethylpyrimidin-4-amine
• IUPAC Traditional name: 6-chloro-N,N,2-trimethylpyrimidin-4-amine
• Synonyms: 6-Chloro-N,N,2-trimethyl-4-pyrimidinamine; 4-(N,N-Dimethylamino)-6-chloro-2-methylpyrimidine

Database IDs

• CAS Number: 58514-89-9
• MDL Number: MFCD07782030
• PubChem SID: 162049475
• PubChem CID: 40787015

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2274582
• LogD (pH = 7.4): 2.2409155
• Log P: 2.2410898
• Molar Refractivity: 47.9549 cm^3
• Polarizability: 17.084326 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72 °C; 70-72°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%