3-benzyl-3H-purin-6-amine

• ChemBase ID: 141105
• Molecular Formular: C12H11N5
• Molecular Mass: 225.24924
• Monoisotopic Mass: 225.10144538
• SMILES: c1ccc(cc1)Cn1cnc(c2ncnc12)N
• Canonical SMILES: Nc1ncn(c2c1ncn2)Cc1ccccc1
• InChI: InChI=1S/C12H11N5/c13-11-10-12(15-7-14-10)17(8-16-11)6-9-4-2-1-3-5-9/h1-5,7-8H,6,13H2
• InChIKey: ZRRXJVVXTVXDII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-3H-purin-6-amine
• IUPAC Traditional name: 3-benzylpurin-6-amine
• Synonyms: 3-Benzyl-3H-purin-6-amine; 3-Benzyladenine; 3-苄基-3H-嘌呤-6-胺; 3-苄基腺嘌呤

Database IDs

• CAS Number: 7280-81-1
• MDL Number: MFCD02167626
• PubChem SID: 162235340
• PubChem CID: 96504

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.4171249
• Log P: 1.4171364
• Molar Refractivity: 66.1086 cm^3
• Polarizability: 24.68414 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 17.043402
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4162216

PROPERTIES

Physical Property

• Melting Point: 268-275 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C12H11N5

DETAILS

Sigma Aldrich - 691941

Packaging
100, 500 mg in glass bottle