2-(1,4-diazepan-1-yl)ethan-1-ol

• ChemBase ID: 74096
• Molecular Formular: C7H16N2O
• Molecular Mass: 144.21474
• Monoisotopic Mass: 144.12626314
• SMILES: N1CCCN(CC1)CCO
• Canonical SMILES: OCCN1CCNCCC1
• InChI: InChI=1S/C7H16N2O/c10-7-6-9-4-1-2-8-3-5-9/h8,10H,1-7H2
• InChIKey: IXKNVDAHLCFGCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,4-diazepan-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(1,4-diazepan-1-yl)ethanol
• Synonyms: 2-(1,4-Diazepan-1-yl)ethanol; 2-(1,4-diazepan-1-yl)ethan-1-ol; 1-(2-Hydroxyethyl)homopiperazine

Database IDs

• CAS Number: 53427-65-9
• MDL Number: MFCD01565842
• PubChem SID: 162039015
• PubChem CID: 2736550

CALCULATED PROPERTIES

• Acid pKa: 15.593196
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.9642744
• LogD (pH = 7.4): -3.8473625
• Log P: -0.9759012
• Molar Refractivity: 41.9012 cm^3
• Polarizability: 16.56564 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116-120°C/1mm
• Hydrophobicity(logP): -0.654

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 97%