2-[5-(morpholin-4-yl)-2H-1,2,3,4-tetrazol-2-yl]acetic acid

• ChemBase ID: 85786
• Molecular Formular: C7H11N5O3
• Molecular Mass: 213.19394
• Monoisotopic Mass: 213.08618924
• SMILES: n1(nc(N2CCOCC2)nn1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nnc(n1)N1CCOCC1
• InChI: InChI=1S/C7H11N5O3/c13-6(14)5-12-9-7(8-10-12)11-1-3-15-4-2-11/h1-5H2,(H,13,14)
• InChIKey: AGKORJOODJHGHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(morpholin-4-yl)-2H-1,2,3,4-tetrazol-2-yl]acetic acid
• IUPAC Traditional name: [5-(morpholin-4-yl)-1,2,3,4-tetrazol-2-yl]acetic acid
• Synonyms: (5-Morpholin-4-yl-2H-tetrazol-2-yl)acetic acid

Database IDs

• CAS Number: 685113-09-1
• MDL Number: MFCD00268695
• PubChem SID: 162072902
• PubChem CID: 2737026

CALCULATED PROPERTIES

• Acid pKa: 3.2228892
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.3530967
• LogD (pH = 7.4): -3.5386531
• Log P: -0.09732286
• Molar Refractivity: 62.7588 cm^3
• Polarizability: 18.317123 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.839

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%