5H-purin-6-amine

• ChemBase ID: 108718
• Molecular Formular: C5H5N5
• Molecular Mass: 135.1267
• Monoisotopic Mass: 135.05449519
• SMILES: NC1=NC=NC2=NC=NC12
• Canonical SMILES: NC1=NC=NC2=NC=NC12
• InChI: InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-3H,(H2,6,7,8,9,10)
• InChIKey: KDDMSYROEQWWLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H-purin-6-amine
• IUPAC Traditional name: 5H-purin-6-amine
• Synonyms: 6-AMINOPURINE

Database IDs

• CAS Number: 73-24-5
• EC Number: 200-796-1
• PubChem SID: 162095517
• PubChem CID: 408562

CALCULATED PROPERTIES

• Acid pKa: 11.810477
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1183271
• LogD (pH = 7.4): -2.0695586
• Log P: -2.0687892
• Molar Refractivity: 34.2071 cm^3
• Polarizability: 12.5911045 Å^3
• Polar Surface Area: 75.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: AU6125000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

DETAILS

MP Biomedicals - 05208458

MP Biomedicals Rare Chemical collection