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

• ChemBase ID: 144174
• Molecular Formular: C14H17N5O3
• Molecular Mass: 303.31648
• Monoisotopic Mass: 303.13313943
• SMILES: c1ccc(cc1)C(c1nnnn1CC(=O)O)N1CCOCC1
• Canonical SMILES: OC(=O)Cn1nnnc1C(c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C14H17N5O3/c20-12(21)10-19-14(15-16-17-19)13(11-4-2-1-3-5-11)18-6-8-22-9-7-18/h1-5,13H,6-10H2,(H,20,21)
• InChIKey: WJCGZMJZBWYCBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915922-69-9
• MDL Number: MFCD08060081
• PubChem SID: 162238391
• PubChem CID: 45791295

CALCULATED PROPERTIES

• Acid pKa: 3.253331
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.5482595
• LogD (pH = 7.4): -2.8356116
• Log P: -0.7196801
• Molar Refractivity: 90.9213 cm^3
• Polarizability: 29.946991 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C14H17N5O3

DETAILS

Sigma Aldrich - CBR00389

Other Notes
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