N-hexyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase ID: 54869
• Molecular Formular: C12H18N4
• Molecular Mass: 218.29812
• Monoisotopic Mass: 218.1531466
• SMILES: c12c(ncnc1NCCCCCC)[nH]cc2
• Canonical SMILES: CCCCCCNc1ncnc2c1cc[nH]2
• InChI: InChI=1S/C12H18N4/c1-2-3-4-5-7-13-11-10-6-8-14-12(10)16-9-15-11/h6,8-9H,2-5,7H2,1H3,(H2,13,14,15,16)
• InChIKey: UZQHIDKPCIGMBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-hexyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: N-hexyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• Synonyms: N-Hexyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Database IDs

• CAS Number: 57357-98-9
• MDL Number: MFCD18904315
• PubChem SID: 162059632
• PubChem CID: 21502237

CALCULATED PROPERTIES

• Acid pKa: 13.593451
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2181025
• LogD (pH = 7.4): 2.5524573
• Log P: 2.7962315
• Molar Refractivity: 67.3443 cm^3
• Polarizability: 25.274801 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150 °C; 148-150°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%