2-(4-hydroxyphenyl)-2-(1H-1,2,3,4-tetrazol-1-yl)acetic acid

• ChemBase ID: 18517
• Molecular Formular: C9H8N4O3
• Molecular Mass: 220.18482
• Monoisotopic Mass: 220.05964014
• SMILES: n1(nnnc1)C(C(=O)O)c1ccc(cc1)O
• Canonical SMILES: OC(=O)C(n1cnnn1)c1ccc(cc1)O
• InChI: InChI=1S/C9H8N4O3/c14-7-3-1-6(2-4-7)8(9(15)16)13-5-10-11-12-13/h1-5,8,14H,(H,15,16)
• InChIKey: QOEJBZILHGQBGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenyl)-2-(1H-1,2,3,4-tetrazol-1-yl)acetic acid
• IUPAC Traditional name: (4-hydroxyphenyl)(1,2,3,4-tetrazol-1-yl)acetic acid
• Synonyms: (4-Hydroxy-phenyl)-tetrazol-1-yl-acetic acid

Database IDs

• MDL Number: MFCD08144092
• PubChem SID: 160981824
• PubChem CID: 6484164

CALCULATED PROPERTIES

• Acid pKa: 3.0374064
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9648851
• LogD (pH = 7.4): -3.00998
• Log P: 0.4635591
• Molar Refractivity: 65.958 cm^3
• Polarizability: 19.926912 Å^3
• Polar Surface Area: 101.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false