4-chloro-2-methyl-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase ID: 44588
• Molecular Formular: C9H12ClN3
• Molecular Mass: 197.66468
• Monoisotopic Mass: 197.07197508
• SMILES: c1(nc(nc(c1)Cl)C)N1CCCC1
• Canonical SMILES: Clc1cc(nc(n1)C)N1CCCC1
• InChI: InChI=1S/C9H12ClN3/c1-7-11-8(10)6-9(12-7)13-4-2-3-5-13/h6H,2-5H2,1H3
• InChIKey: YIYFWZJPDQLOJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methyl-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-2-methyl-6-(pyrrolidin-1-yl)pyrimidine
• Synonyms: 4-Chloro-2-methyl-6-(1-pyrrolidinyl)pyrimidine; 4-Chloro-2-methyl-6-pyrrolidin-1-yl-pyrimidine; 4-Chloro-2-methyl-6-(pyrrolidin-1-yl)pyrimidine 98%

Database IDs

• CAS Number: 914349-69-2
• MDL Number: MFCD07782032
• PubChem SID: 162049351
• PubChem CID: 40787016

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6043706
• LogD (pH = 7.4): 2.6160128
• Log P: 2.6161635
• Molar Refractivity: 55.4959 cm^3
• Polarizability: 20.032402 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60 °C; 58-60°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%