1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 281312
• Molecular Formular: C9H14N4O3
• Molecular Mass: 226.23246
• Monoisotopic Mass: 226.10659033
• SMILES: c1(nnn(c1)CCN1CCOCC1)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1)CCN1CCOCC1
• InChI: InChI=1S/C9H14N4O3/c14-9(15)8-7-13(11-10-8)2-1-12-3-5-16-6-4-12/h7H,1-6H2,(H,14,15)
• InChIKey: KZISLBUJFANQNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11204200
• PubChem SID: 180666843
• PubChem CID: 29082618

CALCULATED PROPERTIES

• Acid pKa: 2.825875
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.8349872
• LogD (pH = 7.4): -3.4158826
• Log P: -2.8151944
• Molar Refractivity: 67.2962 cm^3
• Polarizability: 21.195797 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.569

Product Information

• Purity: 95%