2-(6-amino-8-bromo-9H-purin-9-yl)ethyl acetate

• ChemBase ID: 65096
• Molecular Formular: C9H10BrN5O2
• Molecular Mass: 300.112
• Monoisotopic Mass: 299.00178659
• SMILES: n1cnc2c(c1N)nc(n2CCOC(=O)C)Br
• Canonical SMILES: CC(=O)OCCn1c(Br)nc2c1ncnc2N
• InChI: InChI=1S/C9H10BrN5O2/c1-5(16)17-3-2-15-8-6(14-9(15)10)7(11)12-4-13-8/h4H,2-3H2,1H3,(H2,11,12,13)
• InChIKey: NZSBWJIBMAJTTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-amino-8-bromo-9H-purin-9-yl)ethyl acetate
• IUPAC Traditional name: 2-(6-amino-8-bromopurin-9-yl)ethyl acetate
• Synonyms: 2-(6-Amino-8-bromo-9H-purin-9-yl)ethylacetate; 9-(2-Acetoxyethyl)-6-amino-8-bromo-9H-purine; 2-(6-Amino-8-bromo-9H-purin-9-yl)ethyl acetate 95+%

Database IDs

• CAS Number: 874903-79-4
• MDL Number: MFCD09031607
• PubChem SID: 162030835
• PubChem CID: 11709205

CALCULATED PROPERTIES

• Acid pKa: 18.345598
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.48840633
• LogD (pH = 7.4): 0.5075047
• Log P: 0.50775385
• Molar Refractivity: 64.5646 cm^3
• Polarizability: 24.59316 Å^3
• Polar Surface Area: 95.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-152°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95+%