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

• ChemBase ID: 25041
• Molecular Formular: C9H15N5O3
• Molecular Mass: 241.2471
• Monoisotopic Mass: 241.11748937
• SMILES: c1(n(nnn1)CCC(=O)O)CN1CCOCC1
• Canonical SMILES: OC(=O)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C9H15N5O3/c15-9(16)1-2-14-8(10-11-12-14)7-13-3-5-17-6-4-13/h1-7H2,(H,15,16)
• InChIKey: PGYQZWRRWBGWSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09028266
• PubChem SID: 160988348
• PubChem CID: 16765176

CALCULATED PROPERTIES

• Acid pKa: 3.5472114
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.0867448
• LogD (pH = 7.4): -4.481235
• Log P: -2.3800979
• Molar Refractivity: 71.2628 cm^3
• Polarizability: 22.298544 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false