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

• ChemBase ID: 34470
• Molecular Formular: C3H5N5O2
• Molecular Mass: 143.1041
• Monoisotopic Mass: 143.04432443
• SMILES: n1c(nnn1CC(=O)O)N
• Canonical SMILES: OC(=O)Cn1nnc(n1)N
• InChI: InChI=1S/C3H5N5O2/c4-3-5-7-8(6-3)1-2(9)10/h1H2,(H2,4,6)(H,9,10)
• InChIKey: UEADUMUDFLTHOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03419553
• PubChem SID: 160997777
• PubChem CID: 3902378

CALCULATED PROPERTIES

• Acid pKa: 2.789249
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.4660578
• LogD (pH = 7.4): -4.3106747
• Log P: -0.8157922
• Molar Refractivity: 43.9561 cm^3
• Polarizability: 11.048957 Å^3
• Polar Surface Area: 106.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.055

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%