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

• ChemBase ID: 272193
• Molecular Formular: C5H10ClN5O
• Molecular Mass: 191.6188
• Monoisotopic Mass: 191.05738765
• SMILES: c1(nnn[nH]1)C1OCCNC1.Cl
• Canonical SMILES: C1COC(CN1)c1nnn[nH]1.Cl
• InChI: InChI=1S/C5H9N5O.ClH/c1-2-11-4(3-6-1)5-7-9-10-8-5;/h4,6H,1-3H2,(H,7,8,9,10);1H
• InChIKey: MUEHEOCJZVFPAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18380623
• PubChem SID: 164328103
• PubChem CID: 50988055

CALCULATED PROPERTIES

• Acid pKa: 3.4033363
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9010592
• LogD (pH = 7.4): -2.8640473
• Log P: -2.8975558
• Molar Refractivity: 39.7134 cm^3
• Polarizability: 14.351124 Å^3
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): -1.455

Product Information

• Purity: 95%