8a-phenyl-octahydropyrrolo[1,2-a]pyrimidine

• ChemBase ID: 73515
• Molecular Formular: C13H18N2
• Molecular Mass: 202.29542
• Monoisotopic Mass: 202.14699859
• SMILES: N12C(c3ccccc3)(NCCC1)CCC2
• Canonical SMILES: c1ccc(cc1)C12CCCN2CCCN1
• InChI: InChI=1S/C13H18N2/c1-2-6-12(7-3-1)13-8-4-10-15(13)11-5-9-14-13/h1-3,6-7,14H,4-5,8-11H2
• InChIKey: NAKGVDHHANMIQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8a-phenyl-octahydropyrrolo[1,2-a]pyrimidine
• IUPAC Traditional name: 8a-phenyl-hexahydro-1H-pyrrolo[1,2-a]pyrimidine
• Synonyms: 8a-Phenyloctahydropyrrolo[1,2-a]pyrimidine

Database IDs

• CAS Number: 18409-72-8
• MDL Number: MFCD06245413
• PubChem SID: 162038434
• PubChem CID: 2771725

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0120935
• LogD (pH = 7.4): 1.2363907
• Log P: 2.175955
• Molar Refractivity: 62.7181 cm^3
• Polarizability: 24.853977 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant