2-chloro-N-(9H-purin-6-yl)propanamide

• ChemBase ID: 252336
• Molecular Formular: C8H8ClN5O
• Molecular Mass: 225.63502
• Monoisotopic Mass: 225.04173758
• SMILES: c12c(NC(=O)C(Cl)C)ncnc1[nH]cn2
• Canonical SMILES: CC(C(=O)Nc1ncnc2c1nc[nH]2)Cl
• InChI: InChI=1S/C8H8ClN5O/c1-4(9)8(15)14-7-5-6(11-2-10-5)12-3-13-7/h2-4H,1H3,(H2,10,11,12,13,14,15)
• InChIKey: HPDLPBABDWHGOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(9H-purin-6-yl)propanamide
• IUPAC Traditional name: 2-chloro-N-(9H-purin-6-yl)propanamide
• Synonyms: 2-chloro-N-9H-purin-6-ylpropanamide

Database IDs

• MDL Number: MFCD07535049
• PubChem SID: 164308246
• PubChem CID: 16227172

CALCULATED PROPERTIES

• Acid pKa: 9.699428
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6291458
• LogD (pH = 7.4): 0.63937575
• Log P: 0.6417316
• Molar Refractivity: 56.009 cm^3
• Polarizability: 20.858221 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.06

Product Information

• Purity: 95%