2-[butyl(methyl)amino]-5-chloropyrimidine-4-carboxylic acid

• ChemBase ID: 261251
• Molecular Formular: C10H14ClN3O2
• Molecular Mass: 243.69006
• Monoisotopic Mass: 243.07745438
• SMILES: n1c(C(=O)O)c(cnc1N(CCCC)C)Cl
• Canonical SMILES: CCCCN(c1ncc(c(n1)C(=O)O)Cl)C
• InChI: InChI=1S/C10H14ClN3O2/c1-3-4-5-14(2)10-12-6-7(11)8(13-10)9(15)16/h6H,3-5H2,1-2H3,(H,15,16)
• InChIKey: YZNBLNJBPVVSBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[butyl(methyl)amino]-5-chloropyrimidine-4-carboxylic acid
• IUPAC Traditional name: 2-[butyl(methyl)amino]-5-chloropyrimidine-4-carboxylic acid
• Synonyms: 2-[butyl(methyl)amino]-5-chloropyrimidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD02709790
• PubChem SID: 164317161
• PubChem CID: 2312489

CALCULATED PROPERTIES

• Acid pKa: 3.8867466
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.168897
• LogD (pH = 7.4): -0.42292958
• Log P: 2.8079422
• Molar Refractivity: 62.6595 cm^3
• Polarizability: 23.228096 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 2.712

Product Information

• Purity: 95%