2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)acetic acid

• ChemBase ID: 34474
• Molecular Formular: C4H6N4O2
• Molecular Mass: 142.11604
• Monoisotopic Mass: 142.04907545
• SMILES: n1(nnnc1C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nnnc1C
• InChI: InChI=1S/C4H6N4O2/c1-3-5-6-7-8(3)2-4(9)10/h2H2,1H3,(H,9,10)
• InChIKey: QMGRTPHVXPNNBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21743-55-5
• MDL Number: MFCD01230441
• PubChem SID: 160997781
• PubChem CID: 5077792

CALCULATED PROPERTIES

• Acid pKa: 3.1338193
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.3856425
• LogD (pH = 7.4): -4.50265
• Log P: -1.0462402
• Molar Refractivity: 44.0599 cm^3
• Polarizability: 11.598527 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false