2-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)acetic acid

• ChemBase ID: 238371
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: n1nc(cn1CC(=O)O)C1CC1
• Canonical SMILES: OC(=O)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C7H9N3O2/c11-7(12)4-10-3-6(8-9-10)5-1-2-5/h3,5H,1-2,4H2,(H,11,12)
• InChIKey: PGGUTDRSAKTKPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)acetic acid
• IUPAC Traditional name: (4-cyclopropyl-1,2,3-triazol-1-yl)acetic acid
• Synonyms: 2-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)acetic acid

Database IDs

• MDL Number: MFCD22375382
• PubChem SID: 164294281
• PubChem CID: 71756161

CALCULATED PROPERTIES

• Acid pKa: 3.4685173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6133362
• LogD (pH = 7.4): -2.9754038
• Log P: 0.40937972
• Molar Refractivity: 51.3937 cm^3
• Polarizability: 15.292751 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): -0.054

Product Information

• Purity: 95%