2-[(6-chloropyrimidin-4-yl)amino]butan-1-ol

• ChemBase ID: 285842
• Molecular Formular: C8H12ClN3O
• Molecular Mass: 201.65338
• Monoisotopic Mass: 201.0668897
• SMILES: c1(ncnc(c1)Cl)NC(CO)CC
• Canonical SMILES: CCC(Nc1ncnc(c1)Cl)CO
• InChI: InChI=1S/C8H12ClN3O/c1-2-6(4-13)12-8-3-7(9)10-5-11-8/h3,5-6,13H,2,4H2,1H3,(H,10,11,12)
• InChIKey: WBXFQBNDKIIBBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-chloropyrimidin-4-yl)amino]butan-1-ol
• IUPAC Traditional name: 2-[(6-chloropyrimidin-4-yl)amino]butan-1-ol
• Synonyms: 2-[(6-chloropyrimidin-4-yl)amino]butan-1-ol

Database IDs

• MDL Number: MFCD14587671
• PubChem SID: 180671373
• PubChem CID: 22024413

CALCULATED PROPERTIES

• Acid pKa: 15.104735
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1889337
• LogD (pH = 7.4): 1.1901726
• Log P: 1.1901884
• Molar Refractivity: 54.3308 cm^3
• Polarizability: 19.651796 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.335

Product Information

• Purity: 95%