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

• ChemBase ID: 13871
• Molecular Formular: C3H5N5O2
• Molecular Mass: 143.1041
• Monoisotopic Mass: 143.04432443
• SMILES: n1(c(nnn1)N)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nnnc1N
• InChI: InChI=1S/C3H5N5O2/c4-3-5-6-7-8(3)1-2(9)10/h1H2,(H,9,10)(H2,4,5,7)
• InChIKey: ZCQDUSMMXXCYAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21743-62-4
• MDL Number: MFCD00187687
• PubChem SID: 160977178
• PubChem CID: 567014

CALCULATED PROPERTIES

• Acid pKa: 2.9780073
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.796827
• LogD (pH = 7.4): -4.791159
• Log P: -1.3139809
• Molar Refractivity: 43.7929 cm^3
• Polarizability: 11.057124 Å^3
• Polar Surface Area: 106.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%