1-(pyrimidin-2-yl)-1,3-diazepane

• ChemBase ID: 297447
• Molecular Formular: C9H14N4
• Molecular Mass: 178.23426
• Monoisotopic Mass: 178.12184647
• SMILES: c1cnc(nc1)N1CCCCNC1
• Canonical SMILES: C1CCCN(CN1)c1ncccn1
• InChI: InChI=1S/C9H14N4/c1-2-7-13(8-10-4-1)9-11-5-3-6-12-9/h3,5-6,10H,1-2,4,7-8H2
• InChIKey: WJRDHLRVHVQCJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrimidin-2-yl)-1,3-diazepane
• IUPAC Traditional name: 1-(pyrimidin-2-yl)-1,3-diazepane
• Synonyms: 1-(2-Pyrimidinyl)-1,4-diazepane; 1-(2-Pyrimidinyl)homopiperazine; 1-(2-嘧啶基)高哌嗪

Database IDs

• CAS Number: 21279-57-2
• MDL Number: MFCD06738258
• PubChem SID: 180682978
• PubChem CID: 42553170

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.81400955
• LogD (pH = 7.4): 0.72938156
• Log P: 0.98806036
• Molar Refractivity: 52.1718 cm^3
• Polarizability: 19.68142 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2735
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310