[(4-chlorophenyl)(pyrazin-2-yl)methyl](methyl)amine

• ChemBase ID: 235442
• Molecular Formular: C12H12ClN3
• Molecular Mass: 233.69678
• Monoisotopic Mass: 233.07197508
• SMILES: c1(C(c2ccc(cc2)Cl)NC)nccnc1
• Canonical SMILES: CNC(c1cnccn1)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H12ClN3/c1-14-12(11-8-15-6-7-16-11)9-2-4-10(13)5-3-9/h2-8,12,14H,1H3
• InChIKey: OOFGEQUHLWRWCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-chlorophenyl)(pyrazin-2-yl)methyl](methyl)amine
• IUPAC Traditional name: [(4-chlorophenyl)(pyrazin-2-yl)methyl](methyl)amine
• Synonyms: [(4-chlorophenyl)(pyrazin-2-yl)methyl](methyl)amine

Database IDs

• MDL Number: MFCD12799150
• PubChem SID: 164291352
• PubChem CID: 56924374

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.17267102
• LogD (pH = 7.4): 1.4148906
• Log P: 1.7181958
• Molar Refractivity: 63.6327 cm^3
• Polarizability: 25.1897 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.117

Product Information

• Purity: 95%