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

• ChemBase ID: 25035
• Molecular Formular: C5H8N4O2
• Molecular Mass: 156.14262
• Monoisotopic Mass: 156.06472552
• SMILES: n1nn(c(n1)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1nnnc1C
• InChI: InChI=1S/C5H8N4O2/c1-4-6-7-8-9(4)3-2-5(10)11/h2-3H2,1H3,(H,10,11)
• InChIKey: BWHMAWHZWZJDKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 876716-20-0
• MDL Number: MFCD07186412
• PubChem SID: 160988342
• PubChem CID: 3159645

CALCULATED PROPERTIES

• Acid pKa: 3.617814
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6874733
• LogD (pH = 7.4): -4.145995
• Log P: -0.8092275
• Molar Refractivity: 48.7593 cm^3
• Polarizability: 13.394187 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false