N-{6-[(aziridine-1-carbonyl)amino]hexyl}aziridine-1-carboxamide

• ChemBase ID: 287383
• Molecular Formular: C12H22N4O2
• Molecular Mass: 254.32868
• Monoisotopic Mass: 254.17427596
• SMILES: O=C(N1CC1)NCCCCCCNC(=O)N1CC1
• Canonical SMILES: O=C(N1CC1)NCCCCCCNC(=O)N1CC1
• InChI: InChI=1S/C12H22N4O2/c17-11(15-7-8-15)13-5-3-1-2-4-6-14-12(18)16-9-10-16/h1-10H2,(H,13,17)(H,14,18)
• InChIKey: YVOQADGLLJCMOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{6-[(aziridine-1-carbonyl)amino]hexyl}aziridine-1-carboxamide
• IUPAC Traditional name: N-[6-(aziridine-1-carbonylamino)hexyl]aziridine-1-carboxamide
• Synonyms: N,N'-(Hexane-1,6-diyl)bis(aziridine-1-carboxamide)

Database IDs

• CAS Number: 2271-93-4
• MDL Number: MFCD00509877
• PubChem SID: 180672914
• PubChem CID: 16758

CALCULATED PROPERTIES

• Acid pKa: 14.895811
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.43372646
• LogD (pH = 7.4): -0.43372643
• Log P: -0.43372643
• Molar Refractivity: 68.4704 cm^3
• Polarizability: 26.11479 Å^3
• Polar Surface Area: 64.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%