4-(4-methyl-1,4-diazepan-1-yl)benzaldehyde

• ChemBase ID: 92207
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: N1(c2ccc(cc2)C=O)CCCN(CC1)C
• Canonical SMILES: O=Cc1ccc(cc1)N1CCCN(CC1)C
• InChI: InChI=1S/C13H18N2O/c1-14-7-2-8-15(10-9-14)13-5-3-12(11-16)4-6-13/h3-6,11H,2,7-10H2,1H3
• InChIKey: MRMHNZCHZCRCAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methyl-1,4-diazepan-1-yl)benzaldehyde
• IUPAC Traditional name: 4-(4-methyl-1,4-diazepan-1-yl)benzaldehyde
• Synonyms: 4-(4-methylperhydro-1,4-diazepin-1-yl)benzaldehyde; 4-(4-Methylhomopiperazin-1-yl)benzaldehyde; 1-(4-Formylphenyl)-4-methylhomopiperazine; 4-(4-Methyl-1,4-diazepan-1-yl)benzaldehyde 97%

Database IDs

• CAS Number: 166438-86-4
• MDL Number: MFCD08690314
• PubChem SID: 162078905
• PubChem CID: 21704053

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8361561
• LogD (pH = 7.4): 0.93444264
• Log P: 1.7008713
• Molar Refractivity: 67.9861 cm^3
• Polarizability: 25.212572 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-46°C

Safety Information

• Storage Warning: Corrosive/Harmful/Store under Argon

Product Information

• Purity: 97%