1-[(2-chlorophenyl)methyl]-1,3-diazinane

• ChemBase ID: 57395
• Molecular Formular: C11H15ClN2
• Molecular Mass: 210.7032
• Monoisotopic Mass: 210.09237617
• SMILES: C1NCN(CC1)Cc1ccccc1Cl
• Canonical SMILES: Clc1ccccc1CN1CCCNC1
• InChI: InChI=1S/C11H15ClN2/c12-11-5-2-1-4-10(11)8-14-7-3-6-13-9-14/h1-2,4-5,13H,3,6-9H2
• InChIKey: RHHDBEZKEPSFRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-1,3-diazinane
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-1,3-diazinane
• Synonyms: 1-(2-Chlorobenzyl)hexahydropyrimidine

Database IDs

• CAS Number: 898808-61-2
• MDL Number: MFCD12198106
• PubChem SID: 162062158
• PubChem CID: 46779834

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.9237093E-4
• LogD (pH = 7.4): 1.6939298
• Log P: 2.1528196
• Molar Refractivity: 59.8358 cm^3
• Polarizability: 23.723795 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false