1-(pyridin-2-ylmethyl)-1,4-diazepane

• ChemBase ID: 30607
• Molecular Formular: C11H17N3
• Molecular Mass: 191.27278
• Monoisotopic Mass: 191.14224756
• SMILES: N1(Cc2ncccc2)CCCNCC1
• Canonical SMILES: N1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C11H17N3/c1-2-6-13-11(4-1)10-14-8-3-5-12-7-9-14/h1-2,4,6,12H,3,5,7-10H2
• InChIKey: ZXINKXGHIZTUQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-(pyridin-2-ylmethyl)-1,4-diazepane
• Synonyms: 1-(pyridin-2-ylmethyl)-1,4-diazepane; 1-Pyridin-2-ylmethyl-[1,4]diazepane

Database IDs

• CAS Number: 247118-06-5
• MDL Number: MFCD06409207
• PubChem SID: 160993914
• PubChem CID: 2772403

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4690351
• LogD (pH = 7.4): -2.2284443
• Log P: 0.30247343
• Molar Refractivity: 57.5424 cm^3
• Polarizability: 22.81802 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false