1-(5-amino-4H-1,2,4-triazol-3-yl)piperidine-4-carboxylic acid

• ChemBase ID: 269056
• Molecular Formular: C8H13N5O2
• Molecular Mass: 211.22112
• Monoisotopic Mass: 211.10692468
• SMILES: c1([nH]c(nn1)N)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)c1nnc([nH]1)N
• InChI: InChI=1S/C8H13N5O2/c9-7-10-8(12-11-7)13-3-1-5(2-4-13)6(14)15/h5H,1-4H2,(H,14,15)(H3,9,10,11,12)
• InChIKey: RBOXDPNEPJIQKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-amino-4H-1,2,4-triazol-3-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(5-amino-4H-1,2,4-triazol-3-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(5-amino-4H-1,2,4-triazol-3-yl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD16817481
• PubChem SID: 164324966
• PubChem CID: 50989710

CALCULATED PROPERTIES

• Acid pKa: 4.4655447
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.875662
• LogD (pH = 7.4): -3.5183492
• Log P: -1.0353194
• Molar Refractivity: 55.6865 cm^3
• Polarizability: 19.521833 Å^3
• Polar Surface Area: 108.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266°C
• Hydrophobicity(logP): -0.628

Product Information

• Purity: 95%