4-benzyl-2-(2H-1,2,3,4-tetrazol-5-yl)morpholine

• ChemBase ID: 271124
• Molecular Formular: C12H15N5O
• Molecular Mass: 245.2804
• Monoisotopic Mass: 245.12766013
• SMILES: c1(nn[nH]n1)C1CN(Cc2ccccc2)CCO1
• Canonical SMILES: c1ccc(cc1)CN1CCOC(C1)c1n[nH]nn1
• InChI: InChI=1S/C12H15N5O/c1-2-4-10(5-3-1)8-17-6-7-18-11(9-17)12-13-15-16-14-12/h1-5,11H,6-9H2,(H,13,14,15,16)
• InChIKey: NTUBGCSUPDGRHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-2-(2H-1,2,3,4-tetrazol-5-yl)morpholine
• IUPAC Traditional name: 4-benzyl-2-(2H-1,2,3,4-tetrazol-5-yl)morpholine
• Synonyms: 4-benzyl-2-(2H-1,2,3,4-tetrazol-5-yl)morpholine

Database IDs

• MDL Number: MFCD18380602
• PubChem SID: 164327034
• PubChem CID: 50987389

CALCULATED PROPERTIES

• Acid pKa: 6.3837028
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5451683
• LogD (pH = 7.4): 0.55605084
• Log P: 0.9074725
• Molar Refractivity: 69.4949 cm^3
• Polarizability: 25.680557 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 0.852

Product Information

• Purity: 95%