2-[2-(3-methyl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]propanoic acid dihydrochloride

• ChemBase ID: 238018
• Molecular Formular: C10H18Cl2N4O3
• Molecular Mass: 313.18092
• Monoisotopic Mass: 312.07559582
• SMILES: c1(nc(n[nH]1)C)C1CN(C(C(=O)O)C)CCO1.Cl.Cl
• Canonical SMILES: CC(C(=O)O)N1CCOC(C1)c1[nH]nc(n1)C.Cl.Cl
• InChI: InChI=1S/C10H16N4O3.2ClH/c1-6(10(15)16)14-3-4-17-8(5-14)9-11-7(2)12-13-9;;/h6,8H,3-5H2,1-2H3,(H,15,16)(H,11,12,13);2*1H
• InChIKey: KPIKOCCVFMVNAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-methyl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]propanoic acid dihydrochloride
• IUPAC Traditional name: 2-[2-(5-methyl-2H-1,2,4-triazol-3-yl)morpholin-4-yl]propanoic acid dihydrochloride
• Synonyms: 2-[2-(3-methyl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]propanoic acid dihydrochloride

Database IDs

• MDL Number: MFCD22378593
• PubChem SID: 164293928
• PubChem CID: 71756064

CALCULATED PROPERTIES

• Acid pKa: 2.6663225
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0772116
• LogD (pH = 7.4): -3.1518164
• Log P: -1.946831
• Molar Refractivity: 60.8119 cm^3
• Polarizability: 23.021727 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.689

Product Information

• Purity: 95%