octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

• ChemBase ID: 38175
• Molecular Formular: C8H16N2
• Molecular Mass: 140.22604
• Monoisotopic Mass: 140.13134852
• SMILES: N1CCCN2C(C1)CCC2
• Canonical SMILES: C1NCC2N(CC1)CCC2
• InChI: InChI=1S/C8H16N2/c1-3-8-7-9-4-2-6-10(8)5-1/h8-9H,1-7H2
• InChIKey: QBNOLQLKVNGFCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydro-1H-pyrrolo[1,2-a][1,4]diazepine
• IUPAC Traditional name: octahydro-1H-pyrrolo[1,2-a][1,4]diazepine
• Synonyms: Octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

Database IDs

• CAS Number: 109324-83-6
• MDL Number: MFCD09832105
• PubChem SID: 161001482
• PubChem CID: 13667320

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.605197
• LogD (pH = 7.4): -3.8026142
• Log P: 0.17976539
• Molar Refractivity: 42.8201 cm^3
• Polarizability: 17.072641 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.326

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%