[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methanol

• ChemBase ID: 92231
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: OCc1ccc(cc1)N1CCCN(CC1)C
• Canonical SMILES: OCc1ccc(cc1)N1CCCN(CC1)C
• InChI: InChI=1S/C13H20N2O/c1-14-7-2-8-15(10-9-14)13-5-3-12(11-16)4-6-13/h3-6,16H,2,7-11H2,1H3
• InChIKey: DZPOSPVFLJMLQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-methyl-1,4-diazepan-1-yl)phenyl]methanol
• IUPAC Traditional name: [4-(4-methyl-1,4-diazepan-1-yl)phenyl]methanol
• Synonyms: [4-(4-methylperhydro-1,4-diazepin-1-yl)phenyl]methanol; [4-(4-Methylperhydro-1,4-diazepin-1-yl)phenyl]methanol; [4-(4-Methyl-1,4-diazepan-1-yl)phenyl]methanol 97%

Database IDs

• CAS Number: 898289-58-2
• MDL Number: MFCD08690315
• PubChem SID: 162078929
• PubChem CID: 18525904

CALCULATED PROPERTIES

• Acid pKa: 15.144057
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9342058
• LogD (pH = 7.4): -0.3025464
• Log P: 1.2210193
• Molar Refractivity: 68.218 cm^3
• Polarizability: 25.77754 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96.5-97.5°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%