2-amino-3-(4-methyl-1,2,5-oxadiazol-3-yl)propanoic acid hydrochloride

• ChemBase ID: 263541
• Molecular Formular: C6H10ClN3O3
• Molecular Mass: 207.6149
• Monoisotopic Mass: 207.04106888
• SMILES: c1(nonc1C)CC(C(=O)O)N.Cl
• Canonical SMILES: Cc1nonc1CC(C(=O)O)N.Cl
• InChI: InChI=1S/C6H9N3O3.ClH/c1-3-5(9-12-8-3)2-4(7)6(10)11;/h4H,2,7H2,1H3,(H,10,11);1H
• InChIKey: ZNLYVRPDPUVXNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(4-methyl-1,2,5-oxadiazol-3-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 2-amino-3-(4-methyl-1,2,5-oxadiazol-3-yl)propanoic acid hydrochloride
• Synonyms: 2-amino-3-(4-methyl-1,2,5-oxadiazol-3-yl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD13196113
• PubChem SID: 164319451
• PubChem CID: 45792368

CALCULATED PROPERTIES

• Acid pKa: 1.6730487
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4347866
• LogD (pH = 7.4): -3.4442766
• Log P: -3.4348185
• Molar Refractivity: 39.5006 cm^3
• Polarizability: 14.958765 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.315

Product Information

• Purity: 95%