N-benzyl-9-(oxan-2-yl)-9H-purin-6-amine

• ChemBase ID: 104143
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: C1CCC(OC1)n1cnc2c1ncnc2NCc1ccccc1
• Canonical SMILES: C1CCC(OC1)n1cnc2c1ncnc2NCc1ccccc1
• InChI: InChI=1S/C17H19N5O/c1-2-6-13(7-3-1)10-18-16-15-17(20-11-19-16)22(12-21-15)14-8-4-5-9-23-14/h1-3,6-7,11-12,14H,4-5,8-10H2,(H,18,19,20)
• InChIKey: POFWRMVFWIJXHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-9-(oxan-2-yl)-9H-purin-6-amine
• IUPAC Traditional name: N-benzyl-9-(oxan-2-yl)purin-6-amine
• Synonyms: 6-Benzylamino-9-(2-tetrahydropyranyl)-9H-purine; BPA; N-Benzyl-9-(2-tetrahydropyranyl)adenine; N-BENZYL-9-(2-TETRAHYDRO-PYRANYL)ADENINE

Database IDs

• CAS Number: 2312-73-4
• MDL Number: MFCD00056971
• PubChem SID: 162091009; 24891641
• PubChem CID: 16834

CALCULATED PROPERTIES

• Acid pKa: 16.192778
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5317914
• LogD (pH = 7.4): 2.6181846
• Log P: 2.6194077
• Molar Refractivity: 89.6355 cm^3
• Polarizability: 33.940544 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• RTECS: UO7510000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; R:22
• Safety Statements: 26-36; S:36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Suitability: plant cell culture tested
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 02154851

Crystalline