1-(pyridin-2-yl)-1,4-diazepane hydrochloride

• ChemBase ID: 61481
• Molecular Formular: C10H16ClN3
• Molecular Mass: 213.70714
• Monoisotopic Mass: 213.10327521
• SMILES: N1CCN(CCC1)c1ccccn1.Cl
• Canonical SMILES: N1CCCN(CC1)c1ccccn1.Cl
• InChI: InChI=1S/C10H15N3.ClH/c1-2-6-12-10(4-1)13-8-3-5-11-7-9-13;/h1-2,4,6,11H,3,5,7-9H2;1H
• InChIKey: ATSWHVJKZTZMCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-yl)-1,4-diazepane hydrochloride
• IUPAC Traditional name: 1-(pyridin-2-yl)-1,4-diazepane hydrochloride
• Synonyms: 1-(Pyridin-2-yl)-1,4-diazepane hydrochloride

Database IDs

• MDL Number: MFCD11840325
• PubChem SID: 162027222
• PubChem CID: 17819990

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2616808
• LogD (pH = 7.4): -1.1813006
• Log P: 0.98210615
• Molar Refractivity: 54.264 cm^3
• Polarizability: 20.579075 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false