9-(prop-2-yn-1-yl)-9H-purin-6-amine

• ChemBase ID: 271523
• Molecular Formular: C8H7N5
• Molecular Mass: 173.17468
• Monoisotopic Mass: 173.07014525
• SMILES: c12ncn(c1ncnc2N)CC#C
• Canonical SMILES: C#CCn1cnc2c1ncnc2N
• InChI: InChI=1S/C8H7N5/c1-2-3-13-5-12-6-7(9)10-4-11-8(6)13/h1,4-5H,3H2,(H2,9,10,11)
• InChIKey: NAVKZAZXCDIPTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(prop-2-yn-1-yl)-9H-purin-6-amine
• IUPAC Traditional name: 9-(prop-2-yn-1-yl)purin-6-amine
• Synonyms: 9-(prop-2-yn-1-yl)-9H-purin-6-amine

Database IDs

• MDL Number: MFCD16074154
• PubChem SID: 164327433
• PubChem CID: 338596

CALCULATED PROPERTIES

• Acid pKa: 18.569736
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.21695012
• LogD (pH = 7.4): -0.08129654
• Log P: -0.07925362
• Molar Refractivity: 49.0762 cm^3
• Polarizability: 17.772192 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): -0.299

Product Information

• Purity: 95%