1-[(1S,2S)-2-hydroxycyclopentyl]-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 267965
• Molecular Formular: C8H11N3O3
• Molecular Mass: 197.19124
• Monoisotopic Mass: 197.08004123
• SMILES: n1(nnc(c1)C(=O)O)[C@@H]1[C@@H](O)CCC1
• Canonical SMILES: O[C@H]1CCC[C@@H]1n1nnc(c1)C(=O)O
• InChI: InChI=1S/C8H11N3O3/c12-7-3-1-2-6(7)11-4-5(8(13)14)9-10-11/h4,6-7,12H,1-3H2,(H,13,14)/t6-,7-/m0/s1
• InChIKey: MNPYANWHSJEFHD-BQBZGAKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,2S)-2-hydroxycyclopentyl]-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-[(1S,2S)-2-hydroxycyclopentyl]-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-[(1S,2S)-2-hydroxycyclopentyl]-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD16547693
• PubChem SID: 164323875
• PubChem CID: 47003179

CALCULATED PROPERTIES

• Acid pKa: 3.0238402
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0975196
• LogD (pH = 7.4): -3.1282558
• Log P: 0.3434615
• Molar Refractivity: 57.9773 cm^3
• Polarizability: 17.787819 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.17

Product Information

• Purity: 95%