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

• ChemBase ID: 250521
• Molecular Formular: C10H10N4O3
• Molecular Mass: 234.2114
• Monoisotopic Mass: 234.0752902
• SMILES: n1(nnc(n1)COc1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nnc(n1)COc1ccccc1
• InChI: InChI=1S/C10H10N4O3/c15-10(16)6-14-12-9(11-13-14)7-17-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,15,16)
• InChIKey: ANHVHAOTEWUKQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07352283
• PubChem SID: 164306431
• PubChem CID: 7131185

CALCULATED PROPERTIES

• Acid pKa: 2.94054
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1623362
• LogD (pH = 7.4): -2.1761384
• Log P: 1.3596998
• Molar Refractivity: 69.8962 cm^3
• Polarizability: 21.806923 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 0.859

Product Information

• Purity: 95%