1-(3,5-dichloropyridin-2-yl)-1,4-diazepane

• ChemBase ID: 255010
• Molecular Formular: C10H13Cl2N3
• Molecular Mass: 246.13632
• Monoisotopic Mass: 245.04865279
• SMILES: c1(ncc(cc1Cl)Cl)N1CCCNCC1
• Canonical SMILES: Clc1cnc(c(c1)Cl)N1CCNCCC1
• InChI: InChI=1S/C10H13Cl2N3/c11-8-6-9(12)10(14-7-8)15-4-1-2-13-3-5-15/h6-7,13H,1-5H2
• InChIKey: YYAFWPGVSJKKDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dichloropyridin-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(3,5-dichloropyridin-2-yl)-1,4-diazepane
• Synonyms: 1-(3,5-dichloropyridin-2-yl)-1,4-diazepane

Database IDs

• MDL Number: MFCD05182306
• PubChem SID: 164310920
• PubChem CID: 4355010

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9886438
• LogD (pH = 7.4): 0.07380146
• Log P: 2.1901956
• Molar Refractivity: 63.8736 cm^3
• Polarizability: 24.372448 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.137

Product Information

• Purity: 95%