3-{[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}propanoic acid hydrochloride

• ChemBase ID: 246025
• Molecular Formular: C10H17ClN2O3
• Molecular Mass: 248.70658
• Monoisotopic Mass: 248.09277009
• SMILES: c1(c(onc1C)C)CN(CCC(=O)O)C.Cl
• Canonical SMILES: OC(=O)CCN(Cc1c(C)noc1C)C.Cl
• InChI: InChI=1S/C10H16N2O3.ClH/c1-7-9(8(2)15-11-7)6-12(3)5-4-10(13)14;/h4-6H2,1-3H3,(H,13,14);1H
• InChIKey: XBQSRUBQUHJMID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}propanoic acid hydrochloride
• IUPAC Traditional name: 3-{[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}propanoic acid hydrochloride
• Synonyms: 3-{[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD23144200
• PubChem SID: 164301935
• PubChem CID: 71757858

CALCULATED PROPERTIES

• Acid pKa: 3.5265625
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3928638
• LogD (pH = 7.4): -2.433138
• Log P: -2.3915422
• Molar Refractivity: 56.5679 cm^3
• Polarizability: 21.139923 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): -1.972

Product Information

• Purity: 95%