2-hydroxy-2,2-bis(1-methyl-1H-1,2,4-triazol-5-yl)acetic acid hydrochloride

• ChemBase ID: 262103
• Molecular Formular: C8H11ClN6O3
• Molecular Mass: 274.66434
• Monoisotopic Mass: 274.05811592
• SMILES: C(c1ncnn1C)(c1ncnn1C)(C(=O)O)O.Cl
• Canonical SMILES: OC(=O)C(c1ncnn1C)(c1ncnn1C)O.Cl
• InChI: InChI=1S/C8H10N6O3.ClH/c1-13-5(9-3-11-13)8(17,7(15)16)6-10-4-12-14(6)2;/h3-4,17H,1-2H3,(H,15,16);1H
• InChIKey: HMSHMZYTOITSRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2,2-bis(1-methyl-1H-1,2,4-triazol-5-yl)acetic acid hydrochloride
• IUPAC Traditional name: hydroxybis(2-methyl-1,2,4-triazol-3-yl)acetic acid hydrochloride
• Synonyms: 2-hydroxy-2,2-bis(1-methyl-1H-1,2,4-triazol-5-yl)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD12913068
• PubChem SID: 164318013
• PubChem CID: 45791970

CALCULATED PROPERTIES

• Acid pKa: 2.4655564
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.147426
• LogD (pH = 7.4): -4.7189984
• Log P: -1.400851
• Molar Refractivity: 78.5915 cm^3
• Polarizability: 20.39667 Å^3
• Polar Surface Area: 118.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.919

Product Information

• Purity: 95%