1-(6-chloropyrimidin-4-yl)azepane

• ChemBase ID: 48356
• Molecular Formular: C10H14ClN3
• Molecular Mass: 211.69126
• Monoisotopic Mass: 211.08762514
• SMILES: c1(cc(ncn1)Cl)N1CCCCCC1
• Canonical SMILES: Clc1ncnc(c1)N1CCCCCC1
• InChI: InChI=1S/C10H14ClN3/c11-9-7-10(13-8-12-9)14-5-3-1-2-4-6-14/h7-8H,1-6H2
• InChIKey: HXPNPJIAXIADEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyrimidin-4-yl)azepane
• IUPAC Traditional name: 1-(6-chloropyrimidin-4-yl)azepane
• Synonyms: 1-(6-Chloro-4-pyrimidinyl)azepane

Database IDs

• MDL Number: MFCD13561822
• PubChem SID: 162053119
• PubChem CID: 53408197

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8704362
• LogD (pH = 7.4): 2.8713815
• Log P: 2.8713934
• Molar Refractivity: 60.0735 cm^3
• Polarizability: 21.941368 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false