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

• ChemBase ID: 13066
• Molecular Formular: C4H6N4O2
• Molecular Mass: 142.11604
• Monoisotopic Mass: 142.04907545
• SMILES: n1nn(cn1)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1cnnn1
• InChI: InChI=1S/C4H6N4O2/c9-4(10)1-2-8-3-5-6-7-8/h3H,1-2H2,(H,9,10)
• InChIKey: WMTYEYUOSFTJBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3,4-tetrazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(1,2,3,4-tetrazol-1-yl)propanoic acid
• Synonyms: 3-(1H-Tetrazol-1-yl)propanoic acid; 3-Tetrazol-1-yl-propionic acid; 3-(1H-tetrazol-1-yl)propanoic acid

Database IDs

• CAS Number: 92614-86-3
• MDL Number: MFCD03724085
• PubChem SID: 160976373
• PubChem CID: 1273034

CALCULATED PROPERTIES

• Acid pKa: 3.419869
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0008788
• LogD (pH = 7.4): -4.3301063
• Log P: -0.9322922
• Molar Refractivity: 44.3186 cm^3
• Polarizability: 11.668521 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

Product Information

• Empirical Formula (Hill Notation): C4H6N4O2

DETAILS

Sigma Aldrich - CBR00437

Other Notes
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Legal Information
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