[4-chloro-6-(dimethylamino)pyrimidin-5-yl]methanol

• ChemBase ID: 240828
• Molecular Formular: C7H10ClN3O
• Molecular Mass: 187.6268
• Monoisotopic Mass: 187.05123964
• SMILES: c1(c(c(ncn1)Cl)CO)N(C)C
• Canonical SMILES: OCc1c(Cl)ncnc1N(C)C
• InChI: InChI=1S/C7H10ClN3O/c1-11(2)7-5(3-12)6(8)9-4-10-7/h4,12H,3H2,1-2H3
• InChIKey: ASKHSFWKGLHIAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-chloro-6-(dimethylamino)pyrimidin-5-yl]methanol
• IUPAC Traditional name: [4-chloro-6-(dimethylamino)pyrimidin-5-yl]methanol
• Synonyms: [4-chloro-6-(dimethylamino)pyrimidin-5-yl]methanol

Database IDs

• MDL Number: MFCD22421785
• PubChem SID: 164296738
• PubChem CID: 71756642

CALCULATED PROPERTIES

• Acid pKa: 14.022437
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.808522
• LogD (pH = 7.4): 0.80910146
• Log P: 0.8091089
• Molar Refractivity: 50.1464 cm^3
• Polarizability: 17.826368 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.302

Product Information

• Purity: 95%