3-[(4-chlorophenyl)methyl]-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol

• ChemBase ID: 44070
• Molecular Formular: C11H8ClN5O
• Molecular Mass: 261.66712
• Monoisotopic Mass: 261.04173758
• SMILES: n1(nnc2c1ncnc2O)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc2c1ncnc2O
• InChI: InChI=1S/C11H8ClN5O/c12-8-3-1-7(2-4-8)5-17-10-9(15-16-17)11(18)14-6-13-10/h1-4,6H,5H2,(H,13,14,18)
• InChIKey: MMKXSLFUSPXJDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-chlorophenyl)methyl]-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
• IUPAC Traditional name: 3-[(4-chlorophenyl)methyl]-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
• Synonyms: 3-(4-Chlorobenzyl)-3H-[1,2,3]triazolo-[4,5-d]pyrimidin-7-ol; 3-(4-chlorobenzyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol

Database IDs

• CAS Number: 132269-53-5
• MDL Number: MFCD07774406
• PubChem SID: 162048833
• PubChem CID: 6409919

CALCULATED PROPERTIES

• Acid pKa: 10.963824
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4883168
• LogD (pH = 7.4): 2.4882033
• Log P: 2.4883199
• Molar Refractivity: 77.6028 cm^3
• Polarizability: 25.212513 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 °C; 183°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%