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

• ChemBase ID: 92635
• Molecular Formular: C5H9N5O
• Molecular Mass: 155.15786
• Monoisotopic Mass: 155.08070993
• SMILES: O1CCN(c2n[nH]nn2)CC1
• Canonical SMILES: O1CCN(CC1)c1n[nH]nn1
• InChI: InChI=1S/C5H9N5O/c1-3-11-4-2-10(1)5-6-8-9-7-5/h1-4H2,(H,6,7,8,9)
• InChIKey: UOBHSAXFHWPZJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,2,3,4-tetrazol-5-yl)morpholine
• IUPAC Traditional name: 4-(2H-1,2,3,4-tetrazol-5-yl)morpholine
• Synonyms: 5-(Morpholin-4-yl)-2H-tetrazole; 4-(2H-Tetrazol-5-yl)morpholine

Database IDs

• CAS Number: 133237-33-9
• MDL Number: MFCD00052625
• PubChem SID: 162079333
• PubChem CID: 2737024

CALCULATED PROPERTIES

• Acid pKa: 8.518492
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.20061187
• LogD (pH = 7.4): 0.16996387
• Log P: 0.20101777
• Molar Refractivity: 41.4582 cm^3
• Polarizability: 13.983369 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant